NPASS drugs

Drug Information

Drug ID:	NPD6922
Drug Name:	vitamin D3
Molecular Formula:	C27H44O
Canonical SMILES:	CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)C
Standard InCHI:	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1
Standard InCHIKey:	QYSXJUFSXHHAJI-QWSSABAFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6922

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	85
0.1-0.2	699
0.2-0.3	4009
0.3-0.4	11866
0.4-0.5	6366
0.5-0.6	4968
0.6-0.7	2286
0.7-0.8	498
0.8-0.85	83
0.85-0.9	21
0.9-0.95	5
0.95-1	4

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	1.0	NPC167272
High Similarity	1.0	NPC269877
High Similarity	0.9846	NPC49422
High Similarity	0.9846	NPC9161
High Similarity	0.9412	NPC27395
High Similarity	0.9412	NPC329090
High Similarity	0.9275	NPC319090
High Similarity	0.9275	NPC328104
High Similarity	0.9143	NPC315261
High Similarity	0.8889	NPC307965
High Similarity	0.8889	NPC18603
High Similarity	0.8889	NPC76931
High Similarity	0.8732	NPC304309
High Similarity	0.8732	NPC162742
High Similarity	0.8732	NPC230301
High Similarity	0.8732	NPC134847
High Similarity	0.8732	NPC285893
High Similarity	0.8732	NPC28657
High Similarity	0.8732	NPC22105
High Similarity	0.8732	NPC288035
High Similarity	0.8732	NPC136188
High Similarity	0.8676	NPC160209
High Similarity	0.8649	NPC324772
High Similarity	0.8611	NPC321016
High Similarity	0.8611	NPC321381
High Similarity	0.8611	NPC300324
High Similarity	0.8611	NPC107059
High Similarity	0.8611	NPC113733
High Similarity	0.8611	NPC240604
High Similarity	0.8533	NPC320525
Intermediate Similarity	0.8493	NPC34019
Intermediate Similarity	0.8493	NPC155986
Intermediate Similarity	0.8493	NPC198968
Intermediate Similarity	0.8493	NPC318495
Intermediate Similarity	0.8472	NPC471468
Intermediate Similarity	0.8472	NPC471723
Intermediate Similarity	0.8472	NPC257347
Intermediate Similarity	0.8472	NPC141071
Intermediate Similarity	0.8451	NPC474140
Intermediate Similarity	0.8382	NPC149680
Intermediate Similarity	0.8378	NPC477522
Intermediate Similarity	0.8378	NPC87604
Intermediate Similarity	0.8378	NPC205455
Intermediate Similarity	0.8378	NPC473943
Intermediate Similarity	0.8378	NPC186191
Intermediate Similarity	0.8378	NPC474216
Intermediate Similarity	0.8356	NPC129165
Intermediate Similarity	0.8356	NPC244488
Intermediate Similarity	0.8356	NPC237460
Intermediate Similarity	0.8356	NPC189883
Intermediate Similarity	0.8356	NPC134330
Intermediate Similarity	0.8356	NPC247325
Intermediate Similarity	0.8312	NPC320548
Intermediate Similarity	0.8267	NPC28862
Intermediate Similarity	0.8267	NPC109546
Intermediate Similarity	0.8267	NPC143182
Intermediate Similarity	0.8267	NPC81306
Intermediate Similarity	0.8267	NPC84694
Intermediate Similarity	0.8267	NPC47982
Intermediate Similarity	0.8267	NPC328714
Intermediate Similarity	0.8235	NPC477009
Intermediate Similarity	0.8235	NPC238352
Intermediate Similarity	0.8194	NPC68443
Intermediate Similarity	0.8182	NPC201852
Intermediate Similarity	0.8169	NPC145498
Intermediate Similarity	0.8158	NPC234193
Intermediate Similarity	0.8158	NPC26117
Intermediate Similarity	0.8158	NPC164840
Intermediate Similarity	0.8158	NPC209944
Intermediate Similarity	0.8158	NPC241290
Intermediate Similarity	0.8143	NPC208999
Intermediate Similarity	0.8133	NPC138621
Intermediate Similarity	0.8133	NPC302041
Intermediate Similarity	0.8133	NPC285761
Intermediate Similarity	0.8133	NPC318136
Intermediate Similarity	0.8133	NPC275910
Intermediate Similarity	0.8133	NPC477514
Intermediate Similarity	0.8133	NPC167037
Intermediate Similarity	0.8133	NPC85346
Intermediate Similarity	0.8133	NPC6978
Intermediate Similarity	0.8133	NPC244385
Intermediate Similarity	0.8133	NPC65897
Intermediate Similarity	0.8108	NPC202642
Intermediate Similarity	0.8108	NPC46160
Intermediate Similarity	0.8108	NPC470362
Intermediate Similarity	0.8108	NPC96319
Intermediate Similarity	0.8088	NPC290367
Intermediate Similarity	0.8088	NPC309300
Intermediate Similarity	0.8088	NPC225415
Intermediate Similarity	0.8082	NPC469534
Intermediate Similarity	0.8082	NPC469533
Intermediate Similarity	0.8082	NPC469593
Intermediate Similarity	0.8077	NPC470384
Intermediate Similarity	0.806	NPC274704
Intermediate Similarity	0.8056	NPC242001
Intermediate Similarity	0.8052	NPC47761
Intermediate Similarity	0.8052	NPC474731
Intermediate Similarity	0.8052	NPC264245
Intermediate Similarity	0.8052	NPC474752
Intermediate Similarity	0.8052	NPC474531
Intermediate Similarity	0.8052	NPC23852
Intermediate Similarity	0.8052	NPC7505
Intermediate Similarity	0.8052	NPC209620
Intermediate Similarity	0.8052	NPC474683
Intermediate Similarity	0.8052	NPC470383
Intermediate Similarity	0.8052	NPC474759
Intermediate Similarity	0.8052	NPC82986
Intermediate Similarity	0.8026	NPC1319
Intermediate Similarity	0.8026	NPC30986
Intermediate Similarity	0.8026	NPC80530
Intermediate Similarity	0.8026	NPC209430
Intermediate Similarity	0.8026	NPC273410
Intermediate Similarity	0.8	NPC214570
Intermediate Similarity	0.7975	NPC238485
Intermediate Similarity	0.7975	NPC474493
Intermediate Similarity	0.7973	NPC118508
Intermediate Similarity	0.7973	NPC322353
Intermediate Similarity	0.7973	NPC121744
Intermediate Similarity	0.7971	NPC19569
Intermediate Similarity	0.7949	NPC49964
Intermediate Similarity	0.7949	NPC5985
Intermediate Similarity	0.7949	NPC202389
Intermediate Similarity	0.7949	NPC189972
Intermediate Similarity	0.7949	NPC470614
Intermediate Similarity	0.7949	NPC20853
Intermediate Similarity	0.7949	NPC101462
Intermediate Similarity	0.7949	NPC50964
Intermediate Similarity	0.7949	NPC1272
Intermediate Similarity	0.7945	NPC471799
Intermediate Similarity	0.7941	NPC279200
Intermediate Similarity	0.7922	NPC102253
Intermediate Similarity	0.7922	NPC236112
Intermediate Similarity	0.7922	NPC13554
Intermediate Similarity	0.7922	NPC322313
Intermediate Similarity	0.7922	NPC236237
Intermediate Similarity	0.7917	NPC475728
Intermediate Similarity	0.7895	NPC312328
Intermediate Similarity	0.7887	NPC216460
Intermediate Similarity	0.7887	NPC32055
Intermediate Similarity	0.7867	NPC73875
Intermediate Similarity	0.7857	NPC476039
Intermediate Similarity	0.7857	NPC222366
Intermediate Similarity	0.7857	NPC286669
Intermediate Similarity	0.7848	NPC317458
Intermediate Similarity	0.7848	NPC475789
Intermediate Similarity	0.7848	NPC474634
Intermediate Similarity	0.7838	NPC243342
Intermediate Similarity	0.7838	NPC477138
Intermediate Similarity	0.7838	NPC471797
Intermediate Similarity	0.7821	NPC6707
Intermediate Similarity	0.7808	NPC111234
Intermediate Similarity	0.7808	NPC167706
Intermediate Similarity	0.7805	NPC470542
Intermediate Similarity	0.7792	NPC472463
Intermediate Similarity	0.7761	NPC5698
Intermediate Similarity	0.775	NPC472265
Intermediate Similarity	0.775	NPC33913
Intermediate Similarity	0.775	NPC205845
Intermediate Similarity	0.775	NPC59453
Intermediate Similarity	0.775	NPC231310
Intermediate Similarity	0.775	NPC221758
Intermediate Similarity	0.775	NPC185568
Intermediate Similarity	0.775	NPC124172
Intermediate Similarity	0.775	NPC209802
Intermediate Similarity	0.7746	NPC114651
Intermediate Similarity	0.7746	NPC45782
Intermediate Similarity	0.7746	NPC197805
Intermediate Similarity	0.7746	NPC69649
Intermediate Similarity	0.7746	NPC68703
Intermediate Similarity	0.7733	NPC66566
Intermediate Similarity	0.7733	NPC171148
Intermediate Similarity	0.7733	NPC69383
Intermediate Similarity	0.7733	NPC313179
Intermediate Similarity	0.7733	NPC291503
Intermediate Similarity	0.7733	NPC477923
Intermediate Similarity	0.7722	NPC30166
Intermediate Similarity	0.7722	NPC218616
Intermediate Similarity	0.7722	NPC296701
Intermediate Similarity	0.7722	NPC470049
Intermediate Similarity	0.7722	NPC248886
Intermediate Similarity	0.7714	NPC27243
Intermediate Similarity	0.7714	NPC476737
Intermediate Similarity	0.7703	NPC201373
Intermediate Similarity	0.7703	NPC474743
Intermediate Similarity	0.7703	NPC195489
Intermediate Similarity	0.7703	NPC182717
Intermediate Similarity	0.7683	NPC271967
Intermediate Similarity	0.7671	NPC34834
Intermediate Similarity	0.7671	NPC189745
Intermediate Similarity	0.7671	NPC45296
Intermediate Similarity	0.7654	NPC474189
Intermediate Similarity	0.7654	NPC157257
Intermediate Similarity	0.7654	NPC266511
Intermediate Similarity	0.7654	NPC474349
Intermediate Similarity	0.7654	NPC274448
Intermediate Similarity	0.7647	NPC323153
Intermediate Similarity	0.7647	NPC471081
Intermediate Similarity	0.7647	NPC252809
Intermediate Similarity	0.7639	NPC224532
Intermediate Similarity	0.7632	NPC274079

Drug Structure

NPD6922 OpenBabel08211710072D 29 31 0 0 1 0 0 0 0 0999 V2000 -5.3249 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 21 4 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 1 0 0 0 26 27 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001273
DrugBank
ChEMBL
IUPHAR/BPS	2747
PharmaGKB
KEGG Drug
PubChem CID	10883523
ChEBI
CAS Number

Drug Properties

Molecular Weight	384.34
ALogP	1.7669
MLogP	4.32
XLogP	9.896
HDA	1
HBD	1
Rotatable Bonds	11
TPSA	20.23
RO5 Violation	1