(R)-2-Amino-3-cyclohexylpropanoic acid

Introduction

CAS No. :	58717-02-5	MDL No. :	MFCD00153485
Formula :	C9H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORQXBVXKBGUSBA-MRVPVSSYSA-N
M.W :	171.24	Pubchem ID :	736026
Synonyms :		Chemical Name :	(R)-2-Amino-3-cyclohexylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.74
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) :	1.48
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	78.6 mg/ml ; 0.459 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	90.1 mg/ml ; 0.526 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	28.5 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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