(S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4

Introduction

CAS No. :	1453848-26-4	MDL No. :	MFCD28143918
Formula :	C21H18ClFN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZUOCXOYPYGSKL-GOSISDBHSA-N
M.W :	440.86	Pubchem ID :	71727581
Synonyms :	GDC-0994;RG-7842	Chemical Name :	(S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.0
TPSA :	97.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0468 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0962 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000418 mg/ml ; 0.0000000948 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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