(R)-2-Amino-4-cyclohexylbutanoic acid

Introduction

CAS No. :	728880-26-0	MDL No. :	MFCD18252743
Formula :	C10H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXHKOHWUQAULOV-SECBINFHSA-N
M.W :	185.26	Pubchem ID :	40784829
Synonyms :		Chemical Name :	(R)-2-Amino-4-cyclohexylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.55
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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	48.1 mg/ml ; 0.259 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	41.2 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	12.0 mg/ml ; 0.0646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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