3,4-Bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide

Introduction

CAS No. :	1391052-24-6	MDL No. :	MFCD23703092
Formula :	C20H20Cl2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQDXYEVCMGROIA-UHFFFAOYSA-N
M.W :	407.29	Pubchem ID :	71316004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.07
TPSA :	60.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00563 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00175 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.000027 mg/ml ; 0.0000000662 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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