4-Amino-2-chloro-5-pyrimidinecarbonitrile

Introduction

CAS No. :	94741-69-2	MDL No. :	MFCD00052343
Formula :	C5H3ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDHFCSOENXEMRC-UHFFFAOYSA-N
M.W :	154.56	Pubchem ID :	2801166
Synonyms :		Chemical Name :	4-Amino-2-chloro-5-pyrimidinecarbonitrile

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.16
TPSA :	75.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.82 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.831 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.62 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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