2-Chloro-N-ethylpyrimidin-4-amine

Introduction

CAS No. :	86443-51-8	MDL No. :	MFCD09055369
Formula :	C6H8ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CQIZRQZZERNHGF-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	23027192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.15
TPSA :	37.81 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.8 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.856 mg/ml ; 0.00543 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.125 mg/ml ; 0.000796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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