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

Introduction

CAS No. :	116026-95-0	MDL No. :	MFCD02683209
Formula :	C11H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLKONQAWPOHLPX-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	14177126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	59.87
TPSA :	68.29 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.91 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.754 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.26 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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