9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine

Introduction

CAS No. :	80012-43-7	MDL No. :	MFCD00865648
Formula :	C16H15N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHWZLSFABNNENI-UHFFFAOYSA-N
M.W :	249.31	Pubchem ID :	3241
Synonyms :	WAL801	Chemical Name :	9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.49
TPSA :	41.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0215 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0213 mg/ml ; 0.0000856 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00393 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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