tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate

Introduction

CAS No. :	893423-62-6	MDL No. :	MFCD16659013
Formula :	C11H13ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNHFPXDHWTUUCL-UHFFFAOYSA-N
M.W :	256.69	Pubchem ID :	52987944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.88
TPSA :	68.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.348 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0879 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0732 mg/ml ; 0.000285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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

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