tert-Butyl (4-iodocyclohexyl)carbamate

Introduction

CAS No. :	1179986-79-8	MDL No. :	MFCD18252818
Formula :	C11H20INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCZCZCVQESKMBB-UHFFFAOYSA-N
M.W :	325.19	Pubchem ID :	66569073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.35
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0802 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0684 mg/ml ; 0.00021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.354 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.29

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

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