tert-Butyl (3-iodothiophen-2-yl)carbamate

Introduction

CAS No. :	119485-56-2	MDL No. :	N/A
Formula :	C9H12INO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKGOIHAFAPMYRQ-UHFFFAOYSA-N
M.W :	325.17	Pubchem ID :	819121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.28
TPSA :	66.57 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0469 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0197 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0929 mg/ml ; 0.000286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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

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