Methyl (3,5-dichlorophenyl)carbamate

Introduction

CAS No. :	25217-43-0	MDL No. :	MFCD00126402
Formula :	C8H7Cl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRSRGACXHCLBTC-UHFFFAOYSA-N
M.W :	220.05	Pubchem ID :	32842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.25
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0938 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0452 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0378 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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