Ethyl 3-(3,4-Dichlorophenyl)carbazate

Introduction

CAS No. :	13124-15-7	MDL No. :	MFCD28975114
Formula :	C9H10Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JLVAIPOSBJQZGC-UHFFFAOYSA-N
M.W :	249.09	Pubchem ID :	12787057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.86
TPSA :	50.36 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0756 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0165 mg/ml ; 0.0000663 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.015 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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