NPASS drugs

Drug Information

Drug ID:	NPD7236
Drug Name:	Betamethasone Benzoate
Molecular Formula:	C29H33FO6
Canonical SMILES:	OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
Standard InCHIKey:	SOQJPQZCPBDOMF-YCUXZELOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7236

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	211
0.1-0.2	900
0.2-0.3	1675
0.3-0.4	3011
0.4-0.5	5988
0.5-0.6	9701
0.6-0.7	8083
0.7-0.8	1065
0.8-0.85	243
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9124	NPC126516
High Similarity	0.8986	NPC329913
High Similarity	0.8986	NPC203486
High Similarity	0.8776	NPC125033
High Similarity	0.8714	NPC48929
High Similarity	0.8714	NPC477368
High Similarity	0.8652	NPC232888
High Similarity	0.8652	NPC477367
High Similarity	0.8643	NPC477364
High Similarity	0.8633	NPC72915
High Similarity	0.8561	NPC272946
High Similarity	0.854	NPC275576
High Similarity	0.8511	NPC472656
Intermediate Similarity	0.8487	NPC70344
Intermediate Similarity	0.8478	NPC169913
Intermediate Similarity	0.8478	NPC470753
Intermediate Similarity	0.8478	NPC473220
Intermediate Similarity	0.8471	NPC161151
Intermediate Similarity	0.8467	NPC101043
Intermediate Similarity	0.8467	NPC306799
Intermediate Similarity	0.8467	NPC471103
Intermediate Similarity	0.8456	NPC60509
Intermediate Similarity	0.8456	NPC473215
Intermediate Similarity	0.8456	NPC250046
Intermediate Similarity	0.8456	NPC81698
Intermediate Similarity	0.8452	NPC55744
Intermediate Similarity	0.8451	NPC477359
Intermediate Similarity	0.8429	NPC42234
Intermediate Similarity	0.8425	NPC182869
Intermediate Similarity	0.8425	NPC183540
Intermediate Similarity	0.8421	NPC469730
Intermediate Similarity	0.8421	NPC473632
Intermediate Similarity	0.8421	NPC132599
Intermediate Similarity	0.8406	NPC470765
Intermediate Similarity	0.84	NPC470245
Intermediate Similarity	0.84	NPC198455
Intermediate Similarity	0.84	NPC7095
Intermediate Similarity	0.84	NPC473214
Intermediate Similarity	0.84	NPC161239
Intermediate Similarity	0.84	NPC165260
Intermediate Similarity	0.8378	NPC127857
Intermediate Similarity	0.8378	NPC478264
Intermediate Similarity	0.8367	NPC153214
Intermediate Similarity	0.8366	NPC106895
Intermediate Similarity	0.8344	NPC51602
Intermediate Similarity	0.8333	NPC477358
Intermediate Similarity	0.8333	NPC476975
Intermediate Similarity	0.8322	NPC473602
Intermediate Similarity	0.8322	NPC478263
Intermediate Similarity	0.8322	NPC475552
Intermediate Similarity	0.831	NPC477360
Intermediate Similarity	0.8301	NPC473670
Intermediate Similarity	0.8301	NPC472549
Intermediate Similarity	0.8301	NPC473611
Intermediate Similarity	0.8301	NPC282239
Intermediate Similarity	0.8301	NPC21410
Intermediate Similarity	0.8301	NPC469456
Intermediate Similarity	0.8299	NPC475135
Intermediate Similarity	0.8299	NPC472546
Intermediate Similarity	0.8298	NPC147561
Intermediate Similarity	0.8288	NPC100913
Intermediate Similarity	0.8288	NPC275592
Intermediate Similarity	0.8288	NPC90614
Intermediate Similarity	0.8288	NPC472547
Intermediate Similarity	0.8278	NPC112216
Intermediate Similarity	0.8276	NPC39549
Intermediate Similarity	0.8267	NPC205389
Intermediate Similarity	0.8264	NPC23894
Intermediate Similarity	0.8264	NPC477896
Intermediate Similarity	0.8264	NPC477893
Intermediate Similarity	0.8264	NPC472247
Intermediate Similarity	0.8258	NPC476784
Intermediate Similarity	0.8255	NPC471107
Intermediate Similarity	0.8255	NPC471100
Intermediate Similarity	0.8247	NPC217091
Intermediate Similarity	0.8243	NPC163087
Intermediate Similarity	0.8243	NPC477894
Intermediate Similarity	0.8239	NPC470278
Intermediate Similarity	0.8235	NPC237549
Intermediate Similarity	0.8235	NPC265395
Intermediate Similarity	0.8235	NPC1173
Intermediate Similarity	0.8235	NPC472030
Intermediate Similarity	0.8235	NPC473414
Intermediate Similarity	0.8235	NPC242262
Intermediate Similarity	0.8235	NPC256142
Intermediate Similarity	0.8235	NPC249471
Intermediate Similarity	0.8235	NPC304876
Intermediate Similarity	0.8235	NPC257213
Intermediate Similarity	0.8235	NPC472022
Intermediate Similarity	0.8235	NPC158333
Intermediate Similarity	0.8235	NPC219419
Intermediate Similarity	0.8235	NPC472005
Intermediate Similarity	0.8235	NPC473243
Intermediate Similarity	0.8231	NPC27377
Intermediate Similarity	0.8231	NPC472576
Intermediate Similarity	0.8231	NPC97947
Intermediate Similarity	0.8231	NPC475413
Intermediate Similarity	0.8231	NPC41481
Intermediate Similarity	0.8231	NPC118080
Intermediate Similarity	0.8231	NPC291599
Intermediate Similarity	0.8231	NPC473497
Intermediate Similarity	0.8231	NPC474303
Intermediate Similarity	0.8231	NPC224491
Intermediate Similarity	0.8231	NPC87448
Intermediate Similarity	0.8219	NPC276652
Intermediate Similarity	0.8212	NPC473403
Intermediate Similarity	0.8207	NPC472545
Intermediate Similarity	0.8207	NPC472551
Intermediate Similarity	0.8194	NPC472250
Intermediate Similarity	0.8194	NPC472393
Intermediate Similarity	0.8188	NPC475122
Intermediate Similarity	0.8188	NPC475759
Intermediate Similarity	0.8188	NPC241951
Intermediate Similarity	0.8188	NPC470152
Intermediate Similarity	0.8188	NPC470231
Intermediate Similarity	0.8182	NPC259144
Intermediate Similarity	0.8182	NPC114410
Intermediate Similarity	0.8182	NPC228204
Intermediate Similarity	0.8182	NPC26033
Intermediate Similarity	0.8182	NPC114357
Intermediate Similarity	0.8182	NPC155329
Intermediate Similarity	0.8182	NPC112523
Intermediate Similarity	0.8176	NPC477491
Intermediate Similarity	0.817	NPC469648
Intermediate Similarity	0.817	NPC469647
Intermediate Similarity	0.817	NPC22571
Intermediate Similarity	0.817	NPC472548
Intermediate Similarity	0.817	NPC138641
Intermediate Similarity	0.817	NPC283875
Intermediate Similarity	0.8163	NPC251294
Intermediate Similarity	0.8163	NPC97667
Intermediate Similarity	0.8163	NPC475660
Intermediate Similarity	0.8163	NPC171207
Intermediate Similarity	0.8158	NPC476173
Intermediate Similarity	0.8158	NPC232583
Intermediate Similarity	0.8158	NPC25484
Intermediate Similarity	0.8158	NPC254558
Intermediate Similarity	0.8156	NPC477370
Intermediate Similarity	0.8143	NPC477366
Intermediate Similarity	0.8143	NPC477363
Intermediate Similarity	0.8143	NPC476599
Intermediate Similarity	0.8141	NPC471102
Intermediate Similarity	0.8138	NPC270364
Intermediate Similarity	0.8138	NPC265459
Intermediate Similarity	0.8138	NPC475262
Intermediate Similarity	0.8138	NPC290833
Intermediate Similarity	0.8133	NPC171525
Intermediate Similarity	0.8133	NPC29704
Intermediate Similarity	0.8133	NPC469349
Intermediate Similarity	0.8133	NPC473088
Intermediate Similarity	0.8133	NPC177940
Intermediate Similarity	0.8133	NPC472572
Intermediate Similarity	0.8133	NPC200471
Intermediate Similarity	0.8133	NPC472556
Intermediate Similarity	0.8133	NPC472575
Intermediate Similarity	0.8133	NPC472568
Intermediate Similarity	0.8133	NPC470157
Intermediate Similarity	0.8133	NPC174982
Intermediate Similarity	0.8133	NPC70403
Intermediate Similarity	0.8133	NPC470159
Intermediate Similarity	0.8133	NPC471104
Intermediate Similarity	0.8133	NPC471162
Intermediate Similarity	0.8133	NPC476973
Intermediate Similarity	0.8133	NPC472571
Intermediate Similarity	0.8133	NPC96903
Intermediate Similarity	0.8133	NPC184817
Intermediate Similarity	0.8133	NPC158663
Intermediate Similarity	0.8121	NPC45307
Intermediate Similarity	0.8121	NPC91703
Intermediate Similarity	0.8121	NPC477468
Intermediate Similarity	0.8121	NPC95449
Intermediate Similarity	0.8117	NPC229545
Intermediate Similarity	0.8117	NPC472657
Intermediate Similarity	0.8117	NPC472658
Intermediate Similarity	0.8117	NPC77719
Intermediate Similarity	0.8117	NPC248265
Intermediate Similarity	0.8117	NPC134685
Intermediate Similarity	0.8117	NPC11588
Intermediate Similarity	0.8108	NPC242355
Intermediate Similarity	0.8108	NPC213567
Intermediate Similarity	0.8108	NPC473654
Intermediate Similarity	0.8108	NPC16912
Intermediate Similarity	0.8108	NPC266374
Intermediate Similarity	0.8105	NPC472398
Intermediate Similarity	0.8105	NPC279442
Intermediate Similarity	0.8105	NPC470153
Intermediate Similarity	0.8099	NPC37968
Intermediate Similarity	0.8095	NPC9905
Intermediate Similarity	0.8092	NPC76103
Intermediate Similarity	0.8085	NPC477365
Intermediate Similarity	0.8085	NPC472706
Intermediate Similarity	0.8082	NPC194769
Intermediate Similarity	0.8082	NPC472374
Intermediate Similarity	0.8082	NPC285221
Intermediate Similarity	0.8082	NPC472372
Intermediate Similarity	0.8079	NPC474935
Intermediate Similarity	0.8079	NPC312393
Intermediate Similarity	0.8077	NPC469771
Intermediate Similarity	0.8075	NPC40138
Intermediate Similarity	0.8071	NPC295664

Drug Structure

NPD7236 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 0.8386 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9732 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -0.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6199 -1.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8091 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -1.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8099 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4293 -1.4032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4293 -3.3258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -3.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -1.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 29 1 6 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 32 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 1 0 0 0 22 27 1 6 0 0 0 23 28 1 6 0 0 0 23 33 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 29 24 1 6 0 0 0 29 36 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.23
ALogP	-0.5748
MLogP	3.88
XLogP	4.195
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0