tert-Butyl 6-bromo-3,4-dihydroquinoline-1(2H)-carboxylate

Introduction

CAS No. :	1123169-45-8	MDL No. :	MFCD11858570
Formula :	C14H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXVKARGTRMNFQU-UHFFFAOYSA-N
M.W :	312.20	Pubchem ID :	53408384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.88
TPSA :	29.54 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0203 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.027 mg/ml ; 0.0000865 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0157 mg/ml ; 0.0000504 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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