NPASS drugs

Drug Information

Drug ID:	NPD4785
Drug Name:	Allylestrenol
Molecular Formula:	C21H32O
Canonical SMILES:	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCCC12
Standard InCHI:	InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17-,18-,19+,20+,21+/m1/s1
Standard InCHIKey:	ATXHVCQZZJYMCF-XZCODKSBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4785

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	91
0.1-0.2	1013
0.2-0.3	5088
0.3-0.4	11797
0.4-0.5	5363
0.5-0.6	4208
0.6-0.7	2549
0.7-0.8	639
0.8-0.85	102
0.85-0.9	39
0.9-0.95	0
0.95-1	1

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	0.9559	NPC475728
High Similarity	0.8919	NPC477522
High Similarity	0.8904	NPC113733
High Similarity	0.8784	NPC155986
High Similarity	0.8784	NPC318495
High Similarity	0.8784	NPC198968
High Similarity	0.8767	NPC22105
High Similarity	0.8767	NPC304309
High Similarity	0.8767	NPC28657
High Similarity	0.8767	NPC285893

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4785 OpenBabel08211705272D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.5203 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.9418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5250 -1.4562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6836 -1.9423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -1.4567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8417 -0.4856 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 -0.8408 0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 10 1 6 0 0 0 17 18 1 0 0 0 0 18 9 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 12 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	300.25
ALogP	1.2587
MLogP	3.66
XLogP	6.293
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	20.23
RO5 Violation	1