3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

Introduction

CAS No. :	85175-59-3	MDL No. :	MFCD09955404
Formula :	C15H18ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODEZTTCXWTUAJT-UHFFFAOYSA-N
M.W :	295.76	Pubchem ID :	13092503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.4
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.27 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.476 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0135 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

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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