3347-90-8 (S)-2-Hydroxybutanoic acid

Introduction

CAS No. :	3347-90-8	MDL No. :	MFCD01318568
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH(OH)COOH	InChI Key :	AFENDNXGAFYKQO-VKHMYHEASA-N
M.W :	104.10	Pubchem ID :	440864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	24.28
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	42.3 mg/ml ; 0.406 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	15.7 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.55
Solubility :	372.0 mg/ml ; 3.57 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H303-H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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