(S)-Isopropyl 2-amino-3-(4-hydroxyphenyl)propanoate

Introduction

CAS No. :	126173-94-2	MDL No. :	MFCD00871218
Formula :	C12H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLCSDOJYHFGZHH-NSHDSACASA-N
M.W :	223.27	Pubchem ID :	14598400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.46
TPSA :	72.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.09 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.39 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.818 mg/ml ; 0.00366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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