858279-01-3 2,4-Dichloro-5,6,7,8-tetrahydroquinoline

Introduction

CAS No. :	858279-01-3	MDL No. :	MFCD23135262
Formula :	C9H9Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGKOBWWSTKFWJJ-UHFFFAOYSA-N
M.W :	202.08	Pubchem ID :	70701224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	51.69
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0339 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0473 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0086 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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