tert-Butyl (4,6-dichloropyridin-2-yl)carbamate

Introduction

CAS No. :	1017789-38-6	MDL No. :	MFCD09991634
Formula :	C10H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFCFQIAVAYUUML-UHFFFAOYSA-N
M.W :	263.12	Pubchem ID :	27281838
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 :	64.5
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0678 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0213 mg/ml ; 0.0000808 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0162 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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

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