1193-21-1 4,6-Dichloropyrimidine

Introduction

CAS No. :	1193-21-1	MDL No. :	MFCD00006109
Formula :	C4H2Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJPZKYIHCLDXST-UHFFFAOYSA-N
M.W :	148.98	Pubchem ID :	70943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	32.05
TPSA :	25.78 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.326 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.742 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.203 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P272-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3263
Hazard Statements:	H302+H312+H332-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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