2972-52-3 2,4-Dichloro-5-pyrimidinecarbonyl chloride

Introduction

CAS No. :	2972-52-3	MDL No. :	MFCD09742432
Formula :	C5HCl3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZTIFMWYYHCREC-UHFFFAOYSA-N
M.W :	211.43	Pubchem ID :	13784112
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 :	0.0
Molar Refractivity :	42.24
TPSA :	42.85 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.151 mg/ml ; 0.000715 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.14 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.074 mg/ml ; 0.00035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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