5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine

Introduction

CAS No. :	25961-11-9	MDL No. :	MFCD01632170
Formula :	C16H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMZOSOMVILZBJL-UHFFFAOYSA-N
M.W :	271.74	Pubchem ID :	117681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.66
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0138 mg/ml ; 0.0000507 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.88
Solubility :	0.0359 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.00048 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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