trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid

Introduction

CAS No. :	49708-81-8	MDL No. :	MFCD06797626
Formula :	C13H15ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	238.71	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.92
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0376 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0156 mg/ml ; 0.0000654 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.06 mg/ml ; 0.000251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

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

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