tert-Butyl 4-bromo-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	159503-91-0	MDL No. :	MFCD13181893
Formula :	C10H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQILACDFDBWRNK-UHFFFAOYSA-N
M.W :	262.14	Pubchem ID :	44239841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.99
TPSA :	29.54 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.574 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.899 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	2.03 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

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

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