NPASS drugs

Drug Information

Drug ID:	NPD4784
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=CCCC[C@H]12
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-/m0/s1
Standard InCHIKey:	ATXHVCQZZJYMCF-XUDSTZEESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4784

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

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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

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Drug Structure

NPD4784 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 1 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 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 7 1 1 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	DPR000085
DrugBank	DB01431
ChEMBL	CHEMBL3185133
IUPHAR/BPS
PharmaGKB	PA164745307
KEGG Drug	D01374
PubChem CID	235905
ChEBI	31189
CAS Number	432-60-0

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