NPASS drugs

Drug Information

Drug ID:	NPD5676
Drug Name:	Pholcodine
Molecular Formula:	C23H30N2O4
Canonical SMILES:	CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
Standard InCHIKey:	GPFAJKDEDBRFOS-FKQDBXSBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5676

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	246
0.1-0.2	1128
0.2-0.3	2835
0.3-0.4	7628
0.4-0.5	6092
0.5-0.6	7541
0.6-0.7	5260
0.7-0.8	139
0.8-0.85	10
0.85-0.9	1
0.9-0.95	8
0.95-1	2

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	0.9572	NPC140577
High Similarity	0.9572	NPC43069
High Similarity	0.9468	NPC67346
High Similarity	0.9365	NPC232533
High Similarity	0.9271	NPC157958
High Similarity	0.9263	NPC243483
High Similarity	0.9263	NPC97086
High Similarity	0.9251	NPC174783
High Similarity	0.911	NPC311781
High Similarity	0.9021	NPC126211

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5676 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 3.5842 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -1.5182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8910 -2.3968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8911 0.2391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1522 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 -1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -0.2003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1301 -1.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6519 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 -0.5515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9248 -0.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -1.0786 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 1.0983 1.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 1 0 0 0 17 14 1 6 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 1 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 1 0 0 0 22 29 1 0 0 0 0 23 6 1 6 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09209
ChEMBL	CHEMBL2105224
IUPHAR/BPS	9086
PharmaGKB
KEGG Drug	D07385
PubChem CID
ChEBI	53579
CAS Number	509-67-1

Drug Properties

Molecular Weight	398.22
ALogP	-0.3636
MLogP	3.33
XLogP	-0.114
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	54.4
RO5 Violation	0