2-tert-Butyl-4-chloro-6-methylpyrimidine

Introduction

CAS No. :	848499-91-2	MDL No. :	MFCD11045671
Formula :	C9H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJMQRFDXLVDRER-UHFFFAOYSA-N
M.W :	184.67	Pubchem ID :	43557487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.28
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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0827 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0603 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0251 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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