135236-72-5 Calcium 3-hydroxy-3-methylbutanoate

Introduction

CAS No. :	135236-72-5	MDL No. :	MFCD01318562
Formula :	C10H18CaO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLJUMPWVUPNXMF-UHFFFAOYSA-L
M.W :	274.32	Pubchem ID :	9860341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.36
TPSA :	120.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-42.98
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-2.21
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	-9.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	39.5 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	11.7 mg/ml ; 0.0426 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.14
Solubility :	383.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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