NPASS drugs

Drug Information

Drug ID:	NPD7322
Drug Name:
Molecular Formula:	C29H43FO2
Canonical SMILES:	CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O
Standard InCHI:	InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
Standard InCHIKey:	LRLWXBHFPGSUOX-GJQYOBCGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7322

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	88
0.1-0.2	700
0.2-0.3	3252
0.3-0.4	10792
0.4-0.5	8148
0.5-0.6	5405
0.6-0.7	2102
0.7-0.8	362
0.8-0.85	33
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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	0.8767	NPC9161
High Similarity	0.8767	NPC49422
High Similarity	0.8667	NPC329090
High Similarity	0.8667	NPC27395
High Similarity	0.863	NPC167272
High Similarity	0.863	NPC269877
High Similarity	0.8553	NPC319090
High Similarity	0.8553	NPC328104
Intermediate Similarity	0.8481	NPC324772
Intermediate Similarity	0.8442	NPC315261

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7322 OpenBabel08211711362D 34 36 0 0 1 0 0 0 0 0999 V2000 -5.8147 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -1.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 21 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 3 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 31 1 6 0 0 0 25 28 1 0 0 0 0 26 28 1 1 0 0 0 27 30 1 1 0 0 0 28 5 1 1 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005781
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11396600
ChEBI
CAS Number

Drug Properties

Molecular Weight	442.32
ALogP	0.507
MLogP	4.32
XLogP	6.539
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	40.46
RO5 Violation	1