4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic

Introduction

CAS No. :	1044598-91-5	MDL No. :	MFCD16251302
Formula :	C26H31ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBZBOOYFIKNESP-UHFFFAOYSA-N
M.W :	438.99	Pubchem ID :	25058455
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	135.56
TPSA :	43.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.014 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.0819 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000184 mg/ml ; 0.000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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