tert-Butyl (3-iodocyclobutyl)carbamate

Introduction

CAS No. :	1824239-57-7	MDL No. :	MFCD24530658
Formula :	C9H16INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGEFFDGFPRWHAW-UHFFFAOYSA-N
M.W :	297.13	Pubchem ID :	72207528
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.74
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.306 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.341 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.13 mg/ml ; 0.0038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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

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