2-Bromo-5,6,7,8-tetrahydroquinoline

Introduction

CAS No. :	71308-91-3	MDL No. :	MFCD11848715
Formula :	C9H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJKJABMIDAWWHX-UHFFFAOYSA-N
M.W :	212.09	Pubchem ID :	19828469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.37
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0644 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.189 mg/ml ; 0.000893 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0216 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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