90866-33-4 (R)-Ethyl 4-chloro-3-hydroxybutanoate

Introduction

CAS No. :	90866-33-4	MDL No. :	MFCD00211242
Formula :	C6H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAJNMXDBJKCCAT-RXMQYKEDSA-N
M.W :	166.60	Pubchem ID :	2734445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.2
TPSA :	46.53 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	27.1 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	19.4 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	9.3 mg/ml ; 0.0558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3082
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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