NPASS drugs

Drug Information

Drug ID:	NPD3698
Drug Name:	Stanolone
Molecular Formula:	C19H30O2
Canonical SMILES:	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Standard InCHI:	"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1"
Standard InCHIKey:	NVKAWKQGWWIWPM-ABEVXSGRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3698

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	76442
0.1-0.2	116920
0.2-0.3	17590
0.3-0.4	598
0.4-0.5	130
0.5-0.6	35
0.6-0.7	15
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC324607
High Similarity	1.0	NPC321732
High Similarity	1.0	NPC187953
High Similarity	1.0	NPC599778
Intermediate Similarity	0.7083	NPC273820
Remote Similarity	0.6875	NPC217763
Remote Similarity	0.6875	NPC201856
Remote Similarity	0.6875	NPC554693
Remote Similarity	0.6327	NPC33906
Remote Similarity	0.6327	NPC542162
Remote Similarity	0.62	NPC50726
Remote Similarity	0.62	NPC266402
Remote Similarity	0.617	NPC281540
Remote Similarity	0.617	NPC159654
Remote Similarity	0.617	NPC167995
Remote Similarity	0.617	NPC326080
Remote Similarity	0.617	NPC118937
Remote Similarity	0.617	NPC92062
Remote Similarity	0.6042	NPC96051
Remote Similarity	0.6	NPC319629
Remote Similarity	0.5962	NPC590086
Remote Similarity	0.5957	NPC143597
Remote Similarity	0.5957	NPC151464
Remote Similarity	0.5833	NPC288296
Remote Similarity	0.5833	NPC53245
Remote Similarity	0.5833	NPC606899
Remote Similarity	0.58	NPC322671
Remote Similarity	0.5778	NPC193726
Remote Similarity	0.5769	NPC323563
Remote Similarity	0.5714	NPC44586
Remote Similarity	0.5714	NPC519329
Remote Similarity	0.56	NPC224201
Remote Similarity	0.56	NPC199315
Remote Similarity	0.5577	NPC208486
Remote Similarity	0.5577	NPC495340
Remote Similarity	0.549	NPC184819
Remote Similarity	0.549	NPC199112
Remote Similarity	0.549	NPC507023
Remote Similarity	0.5472	NPC253090
Remote Similarity	0.5439	NPC511856
Remote Similarity	0.5385	NPC56372
Remote Similarity	0.5385	NPC151389
Remote Similarity	0.5385	NPC216472
Remote Similarity	0.5385	NPC573621
Remote Similarity	0.5385	NPC589117
Remote Similarity	0.5357	NPC474677
Remote Similarity	0.5283	NPC309318
Remote Similarity	0.5283	NPC276738
Remote Similarity	0.5283	NPC28952
Remote Similarity	0.5283	NPC294494
Remote Similarity	0.5283	NPC248549
Remote Similarity	0.5263	NPC547276
Remote Similarity	0.5263	NPC595769
Remote Similarity	0.5185	NPC24344
Remote Similarity	0.5085	NPC576106

Drug Structure

NPD3698 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5145 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1901 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -1.4503 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 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 6 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002525
DrugBank	DB02901
ChEMBL	CHEMBL27769
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07456
PubChem CID	10635
ChEBI	16330
CAS Number	521-18-6

Drug Properties

Molecular Weight	290.22
ALogP	0.0179
MLogP	3.33
XLogP	4.498
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0