312745-91-8 Ethyl (S)-4-cyano-3-hydroxybutyrate

Introduction

CAS No. :	312745-91-8	MDL No. :	MFCD00672878
Formula :	C7H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOQFROBMBSKWQY-LURJTMIESA-N
M.W :	157.17	Pubchem ID :	7020868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.96
TPSA :	70.32 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	108.0 mg/ml ; 0.687 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	49.9 mg/ml ; 0.317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	30.2 mg/ml ; 0.192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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