4,6-Dichloropyrimidine-2-carbonitrile

Introduction

CAS No. :	1451391-83-5	MDL No. :	MFCD09607724
Formula :	C5HCl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWTRWPGRAQQDOY-UHFFFAOYSA-N
M.W :	173.99	Pubchem ID :	76848181
Synonyms :

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 :	0.0
Molar Refractivity :	36.77
TPSA :	49.57 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.319 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.243 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.188 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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