2-Phenylbutanoic acid

Introduction

CAS No. :	90-27-7	MDL No. :	MFCD00002667
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	C6H5CHCH2CH3CO2H	InChI Key :	OFJWFSNDPCAWDK-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	7012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.6
TPSA :	37.3 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.537 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.305 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.411 mg/ml ; 0.0025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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