6,7-Dichloro-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	1783400-57-6	MDL No. :	MFCD29924206
Formula :	C9H9Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOVVXQGVCSDDOH-UHFFFAOYSA-N
M.W :	202.08	Pubchem ID :	70492070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.36
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0404 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0657 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00616 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.66

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

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