tert-Butyl (2-amino-3-chlorophenyl)carbamate

Introduction

CAS No. :	954238-81-4	MDL No. :	MFCD09701242
Formula :	C11H15ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLSCKYWYOFQHEO-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	56965772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.1
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.313 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0914 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0593 mg/ml ; 0.000244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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