41014-93-1 (S)-2-hydroxyvaleric acid

Introduction

CAS No. :	41014-93-1	MDL No. :	MFCD11975325
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRHWHSJDIILJAT-BYPYZUCNSA-N
M.W :	118.13	Pubchem ID :	6950703
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 :	2.0
Molar Refractivity :	29.08
TPSA :	57.53 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	26.0 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	7.02 mg/ml ; 0.0594 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.13
Solubility :	159.0 mg/ml ; 1.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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