N-(4,4-Dimethylcyclohexyl)-4,6-difluoro-1H-indole-2-carboxamide

Introduction

CAS No. :	1473450-62-2	MDL No. :	MFCD31630740
Formula :	C17H20F2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UATYSFRIVIHVKL-UHFFFAOYSA-N
M.W :	306.35	Pubchem ID :	72711190
Synonyms :		Chemical Name :	N-(4,4-Dimethylcyclohexyl)-4,6-difluoro-1H-indole-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.49
TPSA :	44.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00833 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00323 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000287 mg/ml ; 0.000000938 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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