NPASS drugs

Drug Information

Drug ID:	NPD4061
Drug Name:
Molecular Formula:	C20H24O6
Canonical SMILES:	O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C
Standard InCHI:	"InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1"
Standard InCHIKey:	DFBIRQPKNDILPW-CIVMWXNOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4061

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	73046
0.1-0.2	129065
0.2-0.3	9589
0.3-0.4	22
0.4-0.5	2
0.5-0.6	1
0.6-0.7	7
0.7-0.8	2
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	3

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	NPC299590
High Similarity	1.0	NPC96148
High Similarity	1.0	NPC599829
High Similarity	0.8793	NPC40458
High Similarity	0.8793	NPC327234
Intermediate Similarity	0.8103	NPC118039
Intermediate Similarity	0.7333	NPC270556
Intermediate Similarity	0.7333	NPC42658
Remote Similarity	0.6364	NPC113912
Remote Similarity	0.6154	NPC33360
Remote Similarity	0.6154	NPC319889
Remote Similarity	0.6154	NPC49738
Remote Similarity	0.6154	NPC603052
Remote Similarity	0.6087	NPC249832
Remote Similarity	0.6087	NPC575176
Remote Similarity	0.507	NPC170787

Drug Structure

NPD4061 OpenBabel08211704332D 27 33 0 0 1 0 0 0 0 0999 V2000 0.8165 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8165 -2.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6331 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8165 -0.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3463 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.3571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8165 -0.4714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6331 -1.8857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.8857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6377 1.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 1 0 0 0 12 19 1 6 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 6 0 0 0 13 25 1 0 0 0 0 14 20 1 1 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 6 0 0 0 18 8 1 1 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 24 1 0 0 0 0 20 26 1 1 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001473
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107985
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.16
ALogP	-0.8872
MLogP	3
XLogP	-0.007
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	84.12
RO5 Violation	0