NPASS drugs

Drug Information

Drug ID:	NPD5661
Drug Name:	Thiothixene Hydrochloride
Molecular Formula:	C23H29N3O2S2.ClH
Canonical SMILES:	CN1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C.Cl
Standard InCHI:	InChI=1S/C23H29N3O2S2.ClH/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;/h4-5,7-11,17H,6,12-16H2,1-3H3;1H/b19-8-;
Standard InCHIKey:	ALDJVABCVUVJGI-SRJUEMFDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5661

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	293
0.1-0.2	2817
0.2-0.3	10842
0.3-0.4	14021
0.4-0.5	2681
0.5-0.6	230
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6571	NPC302129
Remote Similarity	0.6356	NPC317400
Remote Similarity	0.6304	NPC473417
Remote Similarity	0.6293	NPC470926
Remote Similarity	0.621	NPC473418
Remote Similarity	0.614	NPC148231
Remote Similarity	0.5982	NPC231986
Remote Similarity	0.5968	NPC239854
Remote Similarity	0.5965	NPC133162
Remote Similarity	0.5963	NPC35599
Remote Similarity	0.5952	NPC167336
Remote Similarity	0.5882	NPC302169
Remote Similarity	0.5877	NPC474088
Remote Similarity	0.5877	NPC104070
Remote Similarity	0.5868	NPC329430
Remote Similarity	0.5849	NPC5324
Remote Similarity	0.5833	NPC473661
Remote Similarity	0.5778	NPC476440
Remote Similarity	0.5769	NPC65855
Remote Similarity	0.5769	NPC292758
Remote Similarity	0.5764	NPC194857
Remote Similarity	0.5764	NPC32858
Remote Similarity	0.576	NPC474582
Remote Similarity	0.5759	NPC469897
Remote Similarity	0.5752	NPC475289
Remote Similarity	0.5752	NPC475573
Remote Similarity	0.5746	NPC218710
Remote Similarity	0.5724	NPC313850
Remote Similarity	0.5714	NPC321617
Remote Similarity	0.5714	NPC291610
Remote Similarity	0.569	NPC169016
Remote Similarity	0.5682	NPC181390
Remote Similarity	0.5678	NPC17497
Remote Similarity	0.5678	NPC305602
Remote Similarity	0.5676	NPC271642
Remote Similarity	0.5673	NPC22627
Remote Similarity	0.5603	NPC119677
Remote Similarity	0.5603	NPC125549

Drug Structure

NPD5661 OpenBabel08211708292D 31 33 0 0 0 0 0 0 0 0999 V2000 7.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -2.6029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 20 2 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 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	443.17
ALogP	0.0296
MLogP	3.22
XLogP	3.216
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	77.54
RO5 Violation	0