2-(tert-Butyl)-4-chloro-5-nitropyrimidine

Introduction

CAS No. :	70227-50-8	MDL No. :	MFCD18250574
Formula :	C8H10ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRWLLLIIGUUHCE-UHFFFAOYSA-N
M.W :	215.64	Pubchem ID :	13809959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.13
TPSA :	71.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.186 mg/ml ; 0.000865 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.03 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.293 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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