Diisopropyl carbonate

Introduction

CAS No. :	6482-34-4	MDL No. :	MFCD07779375
Formula :	C7H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMPVESVJOFYWTB-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	536818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.52
TPSA :	35.53 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.22 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.465 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	17.0 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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