3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine

Introduction

CAS No. :	32943-25-2	MDL No. :	MFCD01632171
Formula :	C14H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHUXTOYYIDFXRF-UHFFFAOYSA-N
M.W :	229.70	Pubchem ID :	118364
Synonyms :		Chemical Name :	3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.75
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00597 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.01 mg/ml ; 0.0000437 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000166 mg/ml ; 0.000000724 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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