4,6-Dichloropyrimidine-5-carboxamide

Introduction

CAS No. :	911461-47-7	MDL No. :	MFCD09909789
Formula :	C5H3Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYAHLZVZKDGUAW-UHFFFAOYSA-N
M.W :	192.00	Pubchem ID :	600359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.15
TPSA :	68.87 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.93 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.77 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.64 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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