(S)-2-Phenylpropanoic acid

Introduction

CAS No. :	7782-24-3	MDL No. :	MFCD00063139
Formula :	C9H10O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH(CH3)COOH	InChI Key :	YPGCWEMNNLXISK-ZETCQYMHSA-N
M.W :	150.17	Pubchem ID :	2724622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.79
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.828 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.691 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.974 mg/ml ; 0.00649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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