NPASS drugs

Drug Information

Drug ID:	NPD4572
Drug Name:
Molecular Formula:	C21H25NO
Canonical SMILES:	CN1C2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1
Standard InCHI:	"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19?,20?/m1/s1"
Standard InCHIKey:	GIJXKZJWITVLHI-XEVCZEQESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4572

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	155550
0.1-0.2	55025
0.2-0.3	1001
0.3-0.4	108
0.4-0.5	27
0.5-0.6	15
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	0.5682	NPC26285
Remote Similarity	0.5682	NPC551766
Remote Similarity	0.5682	NPC570472
Remote Similarity	0.5682	NPC609506
Remote Similarity	0.5319	NPC309672
Remote Similarity	0.5319	NPC505657
Remote Similarity	0.5319	NPC566596
Remote Similarity	0.5208	NPC81806
Remote Similarity	0.5208	NPC13206
Remote Similarity	0.5208	NPC158735
Remote Similarity	0.5208	NPC55285
Remote Similarity	0.5208	NPC65310
Remote Similarity	0.5208	NPC501158
Remote Similarity	0.5102	NPC295983
Remote Similarity	0.5102	NPC500232

Drug Structure

NPD4572 OpenBabel08211705262D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.3977 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 -1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 -2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 -1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0944 -1.0287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8169 0.3637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9979 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 0.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 12 1 1 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001121
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	441353
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.19
ALogP	-1.3922
MLogP	3.55
XLogP	6.849
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	12.47
RO5 Violation	1