Methyl propyl carbonate

Introduction

CAS No. :	56525-42-9	MDL No. :	MFCD09751413
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKQAVHGECIBFRQ-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	10129937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.91
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	7.51 mg/ml ; 0.0636 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.05 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	17.0 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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