NPASS drugs

Drug Information

Drug ID:	NPD3701
Drug Name:
Molecular Formula:	C19H30O2
Canonical SMILES:	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Standard InCHIKey:	QADHLRWLCPCEKT-LOVVWNRFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3701

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	90
0.1-0.2	850
0.2-0.3	3668
0.3-0.4	11580
0.4-0.5	5891
0.5-0.6	4168
0.6-0.7	3179
0.7-0.8	1136
0.8-0.85	190
0.85-0.9	98
0.9-0.95	38
0.95-1	2

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC96319
High Similarity	0.9722	NPC477522
High Similarity	0.9459	NPC26117
High Similarity	0.9444	NPC321016
High Similarity	0.9444	NPC107059
High Similarity	0.9444	NPC321381
High Similarity	0.9324	NPC1319
High Similarity	0.9315	NPC318495
High Similarity	0.9315	NPC198968
High Similarity	0.9315	NPC155986

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3701 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5211 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -2.4240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 -1.4546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6809 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8405 0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5214 -1.4541 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 5.0413 -2.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -2.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 2 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 0 0 0 0 13 20 1 6 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 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011125
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10634
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.22
ALogP	-0.3947
MLogP	3.33
XLogP	3.642
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0