Diphenyl carbonate

Introduction

CAS No. :	102-09-0	MDL No. :	MFCD00003037
Formula :	C13H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROORDVPLFPIABK-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	7597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.54
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0639 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0426 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00955 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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