NPASS drugs

Drug Information

Drug ID:	NPD6313
Drug Name:	Halobetasol Propionate
Molecular Formula:	C25H31ClF2O5
Canonical SMILES:	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)CCl
Standard InCHI:	InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
Standard InCHIKey:	BDSYKGHYMJNPAB-LICBFIPMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6313

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	172
0.1-0.2	953
0.2-0.3	3653
0.3-0.4	7892
0.4-0.5	8417
0.5-0.6	4982
0.6-0.7	4028
0.7-0.8	781
0.8-0.85	10
0.85-0.9	1
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	0.9083	NPC2766
High Similarity	0.8899	NPC44063
Intermediate Similarity	0.8349	NPC144956
Intermediate Similarity	0.8214	NPC235889
Intermediate Similarity	0.819	NPC71348
Intermediate Similarity	0.8165	NPC18509
Intermediate Similarity	0.8142	NPC181265
Intermediate Similarity	0.8136	NPC270958
Intermediate Similarity	0.8033	NPC313528
Intermediate Similarity	0.8017	NPC235077
Intermediate Similarity	0.8017	NPC197428
Intermediate Similarity	0.8	NPC118638
Intermediate Similarity	0.7966	NPC202889
Intermediate Similarity	0.7949	NPC118860
Intermediate Similarity	0.7949	NPC43775
Intermediate Similarity	0.7949	NPC231589
Intermediate Similarity	0.7949	NPC214797
Intermediate Similarity	0.7931	NPC258543
Intermediate Similarity	0.7931	NPC241927
Intermediate Similarity	0.7928	NPC114274
Intermediate Similarity	0.7917	NPC471854
Intermediate Similarity	0.7913	NPC475294
Intermediate Similarity	0.7895	NPC137657
Intermediate Similarity	0.7895	NPC29705
Intermediate Similarity	0.7881	NPC100267
Intermediate Similarity	0.7881	NPC170487
Intermediate Similarity	0.7881	NPC475524
Intermediate Similarity	0.7876	NPC308351
Intermediate Similarity	0.7876	NPC22388
Intermediate Similarity	0.7876	NPC271266
Intermediate Similarity	0.787	NPC185936
Intermediate Similarity	0.787	NPC168027
Intermediate Similarity	0.7851	NPC311554
Intermediate Similarity	0.7851	NPC257457
Intermediate Similarity	0.7845	NPC94529
Intermediate Similarity	0.7815	NPC194100
Intermediate Similarity	0.7798	NPC109414
Intermediate Similarity	0.7788	NPC224720
Intermediate Similarity	0.7788	NPC81530
Intermediate Similarity	0.7788	NPC476223
Intermediate Similarity	0.7788	NPC476240
Intermediate Similarity	0.7768	NPC477854
Intermediate Similarity	0.7748	NPC328162
Intermediate Similarity	0.7748	NPC305483
Intermediate Similarity	0.7748	NPC96859
Intermediate Similarity	0.7748	NPC477853
Intermediate Similarity	0.7731	NPC147180
Intermediate Similarity	0.7731	NPC264634
Intermediate Similarity	0.7719	NPC119601
Intermediate Similarity	0.7719	NPC308726
Intermediate Similarity	0.7719	NPC136289
Intermediate Similarity	0.7699	NPC476274
Intermediate Similarity	0.7699	NPC472972
Intermediate Similarity	0.7686	NPC148458
Intermediate Similarity	0.7679	NPC108078
Intermediate Similarity	0.7672	NPC470267
Intermediate Similarity	0.7672	NPC196528
Intermediate Similarity	0.7672	NPC231530
Intermediate Similarity	0.7672	NPC278628
Intermediate Similarity	0.7667	NPC962
Intermediate Similarity	0.7667	NPC250109
Intermediate Similarity	0.7658	NPC317586
Intermediate Similarity	0.7658	NPC469599
Intermediate Similarity	0.7658	NPC470016
Intermediate Similarity	0.7652	NPC311612
Intermediate Similarity	0.7652	NPC140723
Intermediate Similarity	0.7636	NPC470375
Intermediate Similarity	0.7636	NPC470376
Intermediate Similarity	0.7632	NPC302537
Intermediate Similarity	0.7632	NPC163372
Intermediate Similarity	0.7627	NPC304495
Intermediate Similarity	0.7627	NPC214644
Intermediate Similarity	0.7627	NPC41405
Intermediate Similarity	0.7623	NPC239273
Intermediate Similarity	0.7612	NPC473396
Intermediate Similarity	0.7611	NPC222011
Intermediate Similarity	0.7607	NPC185
Intermediate Similarity	0.7607	NPC220974
Intermediate Similarity	0.7593	NPC328539
Intermediate Similarity	0.7589	NPC192428
Intermediate Similarity	0.7583	NPC221144
Intermediate Similarity	0.7583	NPC280782
Intermediate Similarity	0.7581	NPC109973
Intermediate Similarity	0.7568	NPC166906
Intermediate Similarity	0.7568	NPC111015
Intermediate Similarity	0.7565	NPC87351
Intermediate Similarity	0.7565	NPC473928
Intermediate Similarity	0.7557	NPC296617
Intermediate Similarity	0.7545	NPC154101
Intermediate Similarity	0.7544	NPC15390
Intermediate Similarity	0.7542	NPC472825
Intermediate Similarity	0.7542	NPC470269
Intermediate Similarity	0.7542	NPC469844
Intermediate Similarity	0.7541	NPC266728
Intermediate Similarity	0.7541	NPC49492
Intermediate Similarity	0.7523	NPC305039
Intermediate Similarity	0.7523	NPC326627
Intermediate Similarity	0.7523	NPC310010
Intermediate Similarity	0.7522	NPC473456
Intermediate Similarity	0.7522	NPC57416
Intermediate Similarity	0.7522	NPC43747
Intermediate Similarity	0.7522	NPC226986
Intermediate Similarity	0.7522	NPC69385
Intermediate Similarity	0.7522	NPC107243
Intermediate Similarity	0.7521	NPC265127
Intermediate Similarity	0.7521	NPC52634
Intermediate Similarity	0.7521	NPC472926
Intermediate Similarity	0.7521	NPC475571
Intermediate Similarity	0.75	NPC477438
Intermediate Similarity	0.75	NPC207689
Intermediate Similarity	0.75	NPC33973
Intermediate Similarity	0.75	NPC159442
Intermediate Similarity	0.75	NPC184848
Intermediate Similarity	0.75	NPC179208
Intermediate Similarity	0.75	NPC70967
Intermediate Similarity	0.75	NPC236390
Intermediate Similarity	0.75	NPC69548
Intermediate Similarity	0.75	NPC470839
Intermediate Similarity	0.75	NPC156797
Intermediate Similarity	0.75	NPC477437
Intermediate Similarity	0.75	NPC61520
Intermediate Similarity	0.75	NPC264048
Intermediate Similarity	0.748	NPC473255
Intermediate Similarity	0.7479	NPC474901
Intermediate Similarity	0.7479	NPC475941
Intermediate Similarity	0.7478	NPC477051
Intermediate Similarity	0.7478	NPC474327
Intermediate Similarity	0.7478	NPC477053
Intermediate Similarity	0.7478	NPC477052
Intermediate Similarity	0.7477	NPC477436
Intermediate Similarity	0.7477	NPC79117
Intermediate Similarity	0.7477	NPC477435
Intermediate Similarity	0.7463	NPC473233
Intermediate Similarity	0.746	NPC222688
Intermediate Similarity	0.7458	NPC3316
Intermediate Similarity	0.7458	NPC144854
Intermediate Similarity	0.7458	NPC472925
Intermediate Similarity	0.7456	NPC197386
Intermediate Similarity	0.7456	NPC477813
Intermediate Similarity	0.7456	NPC176845
Intermediate Similarity	0.7455	NPC471896
Intermediate Similarity	0.7444	NPC245017
Intermediate Similarity	0.7444	NPC130447
Intermediate Similarity	0.7438	NPC152117
Intermediate Similarity	0.7438	NPC234042
Intermediate Similarity	0.7438	NPC475970
Intermediate Similarity	0.7436	NPC472227
Intermediate Similarity	0.7436	NPC96268
Intermediate Similarity	0.7436	NPC472228
Intermediate Similarity	0.7436	NPC216245
Intermediate Similarity	0.7436	NPC135854
Intermediate Similarity	0.7436	NPC2436
Intermediate Similarity	0.7436	NPC255309
Intermediate Similarity	0.7436	NPC470251
Intermediate Similarity	0.7434	NPC249954
Intermediate Similarity	0.7434	NPC173272
Intermediate Similarity	0.7434	NPC95565
Intermediate Similarity	0.7434	NPC471039
Intermediate Similarity	0.7434	NPC49371
Intermediate Similarity	0.7422	NPC470973
Intermediate Similarity	0.7419	NPC329736
Intermediate Similarity	0.7417	NPC6206
Intermediate Similarity	0.7417	NPC5284
Intermediate Similarity	0.7417	NPC239097
Intermediate Similarity	0.7414	NPC204450
Intermediate Similarity	0.7414	NPC477915
Intermediate Similarity	0.7414	NPC477054
Intermediate Similarity	0.7414	NPC195290
Intermediate Similarity	0.7414	NPC473424
Intermediate Similarity	0.7411	NPC471040
Intermediate Similarity	0.7411	NPC245972
Intermediate Similarity	0.7411	NPC196485
Intermediate Similarity	0.7411	NPC477439
Intermediate Similarity	0.7407	NPC327115
Intermediate Similarity	0.7402	NPC473979
Intermediate Similarity	0.7398	NPC190286
Intermediate Similarity	0.7398	NPC298278
Intermediate Similarity	0.7395	NPC177064
Intermediate Similarity	0.7395	NPC154608
Intermediate Similarity	0.7395	NPC192813
Intermediate Similarity	0.7395	NPC295244
Intermediate Similarity	0.7395	NPC277017
Intermediate Similarity	0.7395	NPC211224
Intermediate Similarity	0.7391	NPC474720
Intermediate Similarity	0.7391	NPC154072
Intermediate Similarity	0.7391	NPC88198
Intermediate Similarity	0.7391	NPC112167
Intermediate Similarity	0.7391	NPC316964
Intermediate Similarity	0.7391	NPC218383
Intermediate Similarity	0.7391	NPC83709
Intermediate Similarity	0.7387	NPC272746
Intermediate Similarity	0.7387	NPC23434
Intermediate Similarity	0.7387	NPC218301
Intermediate Similarity	0.7381	NPC470921
Intermediate Similarity	0.7377	NPC255017
Intermediate Similarity	0.7377	NPC472929
Intermediate Similarity	0.7377	NPC73050
Intermediate Similarity	0.7373	NPC214264
Intermediate Similarity	0.7373	NPC150531
Intermediate Similarity	0.7373	NPC50692

Drug Structure

NPD6313 OpenBabel08211709092D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.7541 2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 2.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8117 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -1.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6046 -1.8511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -3.2399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4062 -0.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -1.8506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8021 -0.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4064 -1.3878 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 -1.5675 0.5915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -4.1996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -0.4344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 2.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 0.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 25 1 6 0 0 0 14 29 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 6 0 0 0 16 24 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 1 0 0 0 19 24 1 6 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 28 1 1 0 0 0 25 20 1 6 0 0 0 25 33 1 0 0 0 0 30 34 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	484.18
ALogP	1.0828
MLogP	3.33
XLogP	2.905
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	80.67
RO5 Violation	0