7699-00-5 (R)-Ethyl 2-hydroxypropanoate

Introduction

CAS No. :	7699-00-5	MDL No. :	MFCD00077825
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	CH3CH(OH)COOC2H5	InChI Key :	LZCLXQDLBQLTDK-SCSAIBSYSA-N
M.W :	118.13	Pubchem ID :	637513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.6
TPSA :	46.53 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	35.7 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	20.2 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	79.9 mg/ml ; 0.676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P261-P240-P210-P233-P243-P241-P242-P271-P280-P370+P378-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P403+P233-P403+P235-P405	UN#:	2924
Hazard Statements:	H318-H335-H225	Packing Group:	Ⅲ
GHS Pictogram:

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