846023-24-3|2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide

Introduction

CAS No. :	846023-24-3	MDL No. :	MFCD08143656
Formula :	C10H8Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPWHAQJEZWBZGX-UHFFFAOYSA-N
M.W :	259.09	Pubchem ID :	16099178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.82
TPSA :	62.12 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.126 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0321 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0145 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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