trans-4-((2-(Butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol

Introduction

CAS No. :	1493694-70-4	MDL No. :	MFCD27992060
Formula :	C24H36N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSYSSKFCQHXOBP-UHFFFAOYSA-N
M.W :	440.58	Pubchem ID :	73211763
Synonyms :		Chemical Name :	trans-4-((2-(Butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	131.35
TPSA :	95.43 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 :	Yes
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0428 mg/ml ; 0.0000971 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.0156 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000109 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.66

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

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