6-Chloro-2-methylpyrimidine-4,5-diamine

Introduction

CAS No. :	933-80-2	MDL No. :	MFCD00234120
Formula :	C5H7ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGPFPRGCGZLZPP-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	594145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.82
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.92 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.85 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.88 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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