2-Amino-4-chloro-6-phenylpyrimidine

Introduction

CAS No. :	36314-97-3	MDL No. :	MFCD00030784
Formula :	C10H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIPBRZXDWSODDX-UHFFFAOYSA-N
M.W :	205.64	Pubchem ID :	240802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.88
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.117 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.126 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00761 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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