(S)-5-Chloro-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamin

Introduction

CAS No. :	935666-88-9	MDL No. :	MFCD16038904
Formula :	C14H14ClFN8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDOQBOJDRPLBQU-QMMMGPOBSA-N
M.W :	348.77	Pubchem ID :	16659841
Synonyms :		Chemical Name :	(S)-5-Chloro-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	87.85
TPSA :	104.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0723 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0225 mg/ml ; 0.0000645 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.0000954 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.46

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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