Benzyl (2-oxo-1,2-dihydropyridin-3-yl)carbamate

Introduction

CAS No. :	147269-67-8	MDL No. :	MFCD07772020
Formula :	C13H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAJFINHRLBJIQL-UHFFFAOYSA-N
M.W :	244.25	Pubchem ID :	12045578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.34
TPSA :	71.19 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.854 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.624 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00612 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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