(3aS,4S,6S,7aR)-2-Isobutyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole

Introduction

CAS No. :	84110-34-9	MDL No. :	MFCD09837626
Formula :	C14H25BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGWQMLAZUPRXGK-FMSGJZPZSA-N
M.W :	236.16	Pubchem ID :	12842239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.83
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0494 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0202 mg/ml ; 0.0000853 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.228 mg/ml ; 0.000964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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