1132-95-2|1,1-Diisopropoxycyclohexane

Introduction

CAS No. :	1132-95-2	MDL No. :	MFCD00236381
Formula :	C12H24O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLNTYOACSMHWBN-UHFFFAOYSA-N
M.W :	200.32	Pubchem ID :	11745673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.89
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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.269 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0955 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.43 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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