1535-17-7 2-(2-(4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethoxy)etha

Introduction

CAS No. :	1535-17-7	MDL No. :	MFCD30478748
Formula :	C25H31Cl2F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJLQNNHGRZKSBV-JTEAASRHSA-N
M.W :	551.49	Pubchem ID :	122404762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	145.9
TPSA :	61.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	6.61
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.47

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.63
Solubility :	0.000129 mg/ml ; 0.000000235 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.95
Solubility :	0.000062 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000203 mg/ml ; 0.0000000368 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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