tert-Butyl (6-chloropyridin-3-yl)carbamate

Introduction

CAS No. :	171178-45-3	MDL No. :	MFCD08062421
Formula :	C10H13ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRHNQVINMHHEIO-UHFFFAOYSA-N
M.W :	228.68	Pubchem ID :	7330593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	59.49
TPSA :	51.22 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.372 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.183 mg/ml ; 0.000801 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0574 mg/ml ; 0.000251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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