5-Chloropyrimidine

Introduction

CAS No. :	17180-94-8	MDL No. :	MFCD03840717
Formula :	C4H3ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLNPDTOTEVIMMY-UHFFFAOYSA-N
M.W :	114.53	Pubchem ID :	12600384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.04
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	3.79 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	30.1 mg/ml ; 0.263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.705 mg/ml ; 0.00615 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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