N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2,6-dichlorobenzamide

Introduction

CAS No. :	349438-38-6	MDL No. :	MFCD02055160
Formula :	C15H11Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMKJFZCBCIUYHI-UHFFFAOYSA-N
M.W :	324.16	Pubchem ID :	831629
Synonyms :		Chemical Name :	N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2,6-dichlorobenzamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.01
TPSA :	47.56 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 :	Yes
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0102 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.0071 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.00017 mg/ml ; 0.000000524 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310	UN#:	2811
Hazard Statements:	H301-H400	Packing Group:	Ⅲ
GHS Pictogram:

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