N-(tert-Butyl)-6-chloro-4-(o-tolyl)nicotinamide

Introduction

CAS No. :	342417-04-3	MDL No. :	MFCD09032565
Formula :	C17H19ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OMUYXAYJDVKDPJ-UHFFFAOYSA-N
M.W :	302.80	Pubchem ID :	12167313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.1
TPSA :	41.99 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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.011 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00668 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000546 mg/ml ; 0.00000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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