tert-Butyl (3-formylphenyl)carbamate

Introduction

CAS No. :	176980-36-2	MDL No. :	MFCD06660380
Formula :	C12H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEUBPGIHGQWLAJ-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	16740736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.08
TPSA :	55.4 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.933 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.424 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.11 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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