(S)-2-Amino-3-cyclohexylpropanoic acid hydrate

Introduction

CAS No. :	307310-72-1	MDL No. :	MFCD03703498
Formula :	C9H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDJQIWAIDCEDEF-QRPNPIFTSA-N
M.W :	189.25	Pubchem ID :	16211120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.79
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	133.0 mg/ml ; 0.702 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	196.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	31.5 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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