1-(4-Chlorophenyl)-3-hydroxycyclobutanecarboxylic acid

Introduction

CAS No. :	1353636-65-3	MDL No. :	MFCD20524881
Formula :	C11H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQVUQOBVSQOFKH-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	51358228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.35
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.708 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.617 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.466 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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

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