NPASS drugs

Drug Information

Drug ID:	NPD3050
Drug Name:
Molecular Formula:	C18H23NO2
Canonical SMILES:	COC[C@@]1(C)CCCN2[C@@H]1c1oc3c(c1CC2)cccc3
Standard InCHI:	"InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1"
Standard InCHIKey:	OCUKPFWNSAAHRP-QZTJIDSGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3050

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	129140
0.1-0.2	80922
0.2-0.3	1583
0.3-0.4	63
0.4-0.5	28
0.5-0.6	4
0.6-0.7	0
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	0.5135	NPC81229
Remote Similarity	0.5135	NPC255229
Remote Similarity	0.5135	NPC207129
Remote Similarity	0.5135	NPC175688

Drug Structure

NPD3050 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -1.3379 2.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8332 1.4440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3478 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 18 1 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB014452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71301276
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.17
ALogP	0.0939
MLogP	3.11
XLogP	3.39
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	25.61
RO5 Violation	0