4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid

Introduction

CAS No. :	1043854-13-2	MDL No. :	MFCD19814303
Formula :	C28H25ClN4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSHUJZXWKLIBRE-UHFFFAOYSA-N
M.W :	517.04	Pubchem ID :	45987688
Synonyms :		Chemical Name :	4-(((4-(4-(2-Chlorophenyl)piperazin-1-yl)-6-phenylpyrimidin-2-yl)thio)methyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.14
TPSA :	94.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	4.93

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.12
Solubility :	0.0000396 mg/ml ; 0.0000000767 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.19
Solubility :	0.0000033 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.29
Solubility :	0.000000264 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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