NPASS drugs

Drug Information

Drug ID:	NPD3091
Drug Name:	17Beta
Molecular Formula:	C18H24O2
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1"
Standard InCHIKey:	VOXZDWNPVJITMN-ZBRFXRBCSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3091

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	80155
0.1-0.2	126970
0.2-0.3	4438
0.3-0.4	101
0.4-0.5	24
0.5-0.6	17
0.6-0.7	20
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	7

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	NPC48342
High Similarity	1.0	NPC294638
High Similarity	1.0	NPC328831
High Similarity	1.0	NPC164649
High Similarity	1.0	NPC290287
High Similarity	1.0	NPC601860
High Similarity	1.0	NPC609599
Intermediate Similarity	0.7593	NPC328504
Intermediate Similarity	0.7547	NPC321402
Intermediate Similarity	0.7143	NPC77569
Intermediate Similarity	0.7143	NPC214224
Intermediate Similarity	0.7143	NPC142198
Intermediate Similarity	0.7143	NPC324264
Intermediate Similarity	0.7143	NPC603451
Intermediate Similarity	0.7143	NPC609551
Remote Similarity	0.6964	NPC319905
Remote Similarity	0.678	NPC321502
Remote Similarity	0.678	NPC611227
Remote Similarity	0.6607	NPC322753
Remote Similarity	0.6393	NPC324822
Remote Similarity	0.6271	NPC190501
Remote Similarity	0.6271	NPC318552
Remote Similarity	0.6271	NPC144109
Remote Similarity	0.6271	NPC114161
Remote Similarity	0.6271	NPC542506
Remote Similarity	0.6271	NPC611728
Remote Similarity	0.623	NPC30491
Remote Similarity	0.623	NPC99734
Remote Similarity	0.623	NPC262936
Remote Similarity	0.623	NPC529167
Remote Similarity	0.623	NPC611911
Remote Similarity	0.6167	NPC271867
Remote Similarity	0.6167	NPC137249
Remote Similarity	0.6167	NPC129330
Remote Similarity	0.6066	NPC72232
Remote Similarity	0.5968	NPC319149
Remote Similarity	0.5873	NPC68723
Remote Similarity	0.5873	NPC265677
Remote Similarity	0.5821	NPC89650
Remote Similarity	0.5806	NPC325928
Remote Similarity	0.5574	NPC475166
Remote Similarity	0.5574	NPC566485
Remote Similarity	0.5507	NPC122548
Remote Similarity	0.5469	NPC321221
Remote Similarity	0.5441	NPC493312
Remote Similarity	0.5362	NPC592590
Remote Similarity	0.5345	NPC85543
Remote Similarity	0.5325	NPC485859
Remote Similarity	0.5316	NPC10945
Remote Similarity	0.5275	NPC205978
Remote Similarity	0.5161	NPC266282
Remote Similarity	0.5063	NPC611420

Drug Structure

NPD3091 OpenBabel08211702562D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -0.9694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8409 -1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8407 0.4850 0.0000 C 0 0 1 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 5.0424 -2.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 18 1 1 6 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000854
DrugBank	DB00783
ChEMBL	CHEMBL135
IUPHAR/BPS	1013
PharmaGKB	PA449503
KEGG Drug	D00105
PubChem CID	5757
ChEBI	16469
CAS Number	50-28-2

Drug Properties

Molecular Weight	272.18
ALogP	-0.4699
MLogP	3.22
XLogP	4.646
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	40.46
RO5 Violation	0