(R)-Methyl 2-((2-chloro-5-nitropyrimidin-4-yl)(isopropyl)amino)butanoate

Introduction

CAS No. :	946161-16-6	MDL No. :	MFCD30471714
Formula :	C12H17ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZFOSBLUVPNFJV-MRVPVSSYSA-N
M.W :	316.74	Pubchem ID :	59815009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.2
TPSA :	101.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0987 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-4.89
Solubility :	0.00406 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.623 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.27

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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