3,4-Dichloro-N-(pentan-2-yl)benzamide

Introduction

CAS No. :	7497-07-6	MDL No. :	MFCD02006898
Formula :	C12H15Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARDYECYBETXQFD-UHFFFAOYSA-N
M.W :	260.16	Pubchem ID :	346721
Synonyms :		Chemical Name :	3,4-Dichloro-N-(pentan-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.69
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00859 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00151 mg/ml ; 0.0000058 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00141 mg/ml ; 0.00000543 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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