2,2-Bis(hydroxymethyl)butyric acid

Introduction

CAS No. :	10097-02-6	MDL No. :	MFCD00190088
Formula :	C6H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVYDLYGCSIHCMR-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	3301396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.79
TPSA :	77.76 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	173.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.26
Solubility :	81.3 mg/ml ; 0.549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.27
Solubility :	273.0 mg/ml ; 1.85 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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