NPASS drugs

Drug Information

Drug ID:	NPD4694
Drug Name:	Nomegestrol
Molecular Formula:	C21H28O3
Canonical SMILES:	O=C1CC[C@H]2C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
Standard InCHI:	"InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1"
Standard InCHIKey:	KZUIYQJTUIACIG-YBZCJVABSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4694

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	74470
0.1-0.2	129077
0.2-0.3	8072
0.3-0.4	114
0.4-0.5	4
0.5-0.6	2
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	0.5085	NPC144258
Remote Similarity	0.5085	NPC611417

Drug Structure

NPD4694 OpenBabel08211705262D 25 28 0 0 1 0 0 0 0 0999 V2000 2.5250 -4.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -3.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -1.9412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5242 -1.4557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3658 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -1.9416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8417 -1.4562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8414 -0.4854 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 -0.7216 1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 -3.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 6 1 6 0 0 0 16 18 1 0 0 0 0 18 10 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 1 0 0 0 21 13 1 6 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	328.2
ALogP	0.7996
MLogP	3.44
XLogP	2.897
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0