tert-Butyl (4-(methylsulfonyl)benzyl)carbamate

Introduction

CAS No. :	694480-96-1	MDL No. :	MFCD21106154
Formula :	C13H19NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GJMNGNDEJDAWCG-UHFFFAOYSA-N
M.W :	285.36	Pubchem ID :	63788509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.05
TPSA :	80.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.46
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) :	-2.49
Solubility :	0.918 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.305 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0248 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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