4-(6-Chloropyrimidin-4-yl)-N-methylthiazol-2-amine

Introduction

CAS No. :	932738-80-2	MDL No. :	MFCD23703089
Formula :	C8H7ClN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVOKVBIEELFKFB-UHFFFAOYSA-N
M.W :	226.69	Pubchem ID :	71464102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.46
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.185 mg/ml ; 0.000818 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0713 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0168 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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