NPASS drugs

Drug Information

Drug ID:	NPD3638
Drug Name:	Org-7797
Molecular Formula:	C19H27NO2
Canonical SMILES:	CN[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Standard InCHI:	"InChI=1S/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1"
Standard InCHIKey:	PPPXYPPFQFAPMY-QKDSSNGWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3638

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	100405
0.1-0.2	108387
0.2-0.3	2811
0.3-0.4	88
0.4-0.5	14
0.5-0.6	18
0.6-0.7	17
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.629	NPC77569
Remote Similarity	0.629	NPC214224
Remote Similarity	0.629	NPC142198
Remote Similarity	0.629	NPC324264
Remote Similarity	0.629	NPC603451
Remote Similarity	0.629	NPC609551
Remote Similarity	0.6066	NPC322753
Remote Similarity	0.6032	NPC48342
Remote Similarity	0.6032	NPC294638
Remote Similarity	0.6032	NPC328831
Remote Similarity	0.6032	NPC164649
Remote Similarity	0.6032	NPC290287
Remote Similarity	0.6032	NPC601860
Remote Similarity	0.6032	NPC609599
Remote Similarity	0.6	NPC30491
Remote Similarity	0.6	NPC262936
Remote Similarity	0.6	NPC529167
Remote Similarity	0.5873	NPC319905
Remote Similarity	0.5556	NPC122548
Remote Similarity	0.5538	NPC190501
Remote Similarity	0.5538	NPC318552
Remote Similarity	0.5538	NPC144109
Remote Similarity	0.5538	NPC114161
Remote Similarity	0.5538	NPC542506
Remote Similarity	0.5538	NPC611728
Remote Similarity	0.5522	NPC99734
Remote Similarity	0.5522	NPC611911
Remote Similarity	0.5455	NPC271867
Remote Similarity	0.5455	NPC137249
Remote Similarity	0.5455	NPC129330
Remote Similarity	0.5441	NPC68723
Remote Similarity	0.5373	NPC325928
Remote Similarity	0.5373	NPC72232
Remote Similarity	0.5294	NPC319149
Remote Similarity	0.5217	NPC265677

Drug Structure

NPD3638 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8437 -1.4597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6854 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8434 0.4866 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 -0.8440 1.4593 0.0000 N 0 0 0 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 -2.5280 0.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 1.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -2.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 6 0 0 0 14 15 1 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 1 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011935
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.2
ALogP	-0.5504
MLogP	3.22
XLogP	4.368
HDA	2
HBD	3
Rotatable Bonds	5
TPSA	52.49
RO5 Violation	0