2-(((1R,2S)-2-Aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide

Introduction

CAS No. :	1194961-19-7	MDL No. :	MFCD28155088
Formula :	C18H24N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZNTWOVDIXCHHS-LSDHHAIUSA-N
M.W :	340.42	Pubchem ID :	11493841
Synonyms :	PRT318;P142-76	Chemical Name :	2-(((1R,2S)-2-Aminocyclohexyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	98.57
TPSA :	118.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0853 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00639 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00294 mg/ml ; 0.00000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.81

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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