10,11-Dihydro-5H-dibenzo[b,f]azepine-5-carbonyl chloride

Introduction

CAS No. :	33948-19-5	MDL No. :	MFCD00012314
Formula :	C15H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COHHZMJBMIHLGF-UHFFFAOYSA-N
M.W :	257.71	Pubchem ID :	118579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.03
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00806 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0122 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.0011 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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