(3R,4R)-3-Amino-4-hydroxypentanoic acid hydrochloride

Introduction

CAS No. :	336182-14-0	MDL No. :	MFCD01862874
Formula :	C5H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFOXVGBKIZQZCB-VKKIDBQXSA-N
M.W :	169.61	Pubchem ID :	16211063
Synonyms :		Chemical Name :	(3R,4R)-3-Amino-4-hydroxypentanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.76
TPSA :	83.55 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) :	-9.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.88
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	-0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.12
Solubility :	2240.0 mg/ml ; 13.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.68
Solubility :	8170.0 mg/ml ; 48.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.82
Solubility :	1130.0 mg/ml ; 6.68 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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