tert-Butyl 4-carbamoylbenzylcarbamate

Introduction

CAS No. :	871721-44-7	MDL No. :	MFCD24389093
Formula :	C13H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMINPRFNLNPWDV-UHFFFAOYSA-N
M.W :	250.29	Pubchem ID :	47120018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.05
TPSA :	81.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.17 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.614 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.112 mg/ml ; 0.000449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

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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