2-Methyl-5-((4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl)pyrimidin-4-amine dihydrochloride

Introduction

CAS No. :	189744-94-3	MDL No. :	MFCD08703115
Formula :	C17H22Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZHMRJRDYCRKIZ-UHFFFAOYSA-N
M.W :	353.29	Pubchem ID :	16759174
Synonyms :	Ro 10-5824 dihydrochloride	Chemical Name :	2-Methyl-5-((4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl)pyrimidin-4-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.84
TPSA :	55.04 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 :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0122 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.014 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00297 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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