4-(Benzylamino)-2-((3-chloro-4-hydroxyphenethyl)amino)pyrimidine-5-carboxamide

Introduction

CAS No. :	919486-40-1	MDL No. :	MFCD24038757
Formula :	C20H20ClN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZRMEKAUZBKTTC-UHFFFAOYSA-N
M.W :	397.86	Pubchem ID :	10340781
Synonyms :		Chemical Name :	4-(Benzylamino)-2-((3-chloro-4-hydroxyphenethyl)amino)pyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	109.55
TPSA :	113.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00679 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.00034 mg/ml ; 0.000000855 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.56
Solubility :	0.000011 mg/ml ; 0.0000000276 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.78

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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