3-Amino-3-(4-isopropylphenyl)propionic acid

Introduction

CAS No. :	117391-53-4	MDL No. :	MFCD02663184
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRDCVKSGZNDEDT-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	2764291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.08
TPSA :	63.32 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	21.4 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	52.0 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.419 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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