tert-Butyl (6-chloro-3-iodopyridin-2-yl)carbamate

Introduction

CAS No. :	1622407-12-8	MDL No. :	N/A
Formula :	C10H12ClIN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUBOHMHNNCJPHN-UHFFFAOYSA-N
M.W :	354.57	Pubchem ID :	92132804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.21
TPSA :	51.22 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.78
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) :	-4.17
Solubility :	0.024 mg/ml ; 0.0000678 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0273 mg/ml ; 0.000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.0112 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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