2,6-Dichloropyrimidine-4,5-diamine

Introduction

CAS No. :	130838-36-7	MDL No. :	MFCD10565950
Formula :	C4H4Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJVAQTIZGIIBCM-UHFFFAOYSA-N
M.W :	179.01	Pubchem ID :	240043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.86
TPSA :	77.82 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.47 mg/ml ; 0.00819 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.843 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.22 mg/ml ; 0.00684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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