NPASS drugs

Drug Information

Drug ID:	NPD3412
Drug Name:
Molecular Formula:	C19H20O3
Canonical SMILES:	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
Standard InCHI:	"InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1"
Standard InCHIKey:	GVKKJJOMQCNPGB-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3412

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	94126
0.1-0.2	116901
0.2-0.3	642
0.3-0.4	26
0.4-0.5	18
0.5-0.6	6
0.6-0.7	11
0.7-0.8	4
0.8-0.85	3
0.85-0.9	0
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	NPC238861
High Similarity	1.0	NPC77000
High Similarity	1.0	NPC602938
Intermediate Similarity	0.8214	NPC87640
Intermediate Similarity	0.807	NPC120737
Intermediate Similarity	0.807	NPC108266
Intermediate Similarity	0.7931	NPC183626
Intermediate Similarity	0.7586	NPC555325
Intermediate Similarity	0.7586	NPC602717
Intermediate Similarity	0.7	NPC493258
Remote Similarity	0.6897	NPC51079
Remote Similarity	0.6897	NPC215345
Remote Similarity	0.6885	NPC184728
Remote Similarity	0.678	NPC297409
Remote Similarity	0.6774	NPC262202
Remote Similarity	0.6452	NPC310662
Remote Similarity	0.6452	NPC226505
Remote Similarity	0.625	NPC212207
Remote Similarity	0.623	NPC87954
Remote Similarity	0.623	NPC85724
Remote Similarity	0.623	NPC57970
Remote Similarity	0.5846	NPC163466
Remote Similarity	0.5846	NPC55923
Remote Similarity	0.5333	NPC239185
Remote Similarity	0.5294	NPC127584
Remote Similarity	0.5167	NPC310942
Remote Similarity	0.5156	NPC163649

Drug Structure

NPD3412 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 0.8338 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1775 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.4656 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 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 1 1 6 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003870
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.14
ALogP	0.0397
MLogP	3.22
XLogP	4.812
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	43.37
RO5 Violation	0