N-(4-Fluorophenyl)-N'-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

Introduction

CAS No. :	849217-60-3	MDL No. :	MFCD22045581
Formula :	C17H15FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSFMBVMXIPQPMJ-UHFFFAOYSA-N
M.W :	314.31	Pubchem ID :	57810197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.81
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0436 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00749 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00119 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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

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