1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-methoxybenzyl)methanamine hydrochloride

Introduction

CAS No. :	1158279-20-9	MDL No. :	MFCD09446681
Formula :	C23H25ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYAVCNMZZKTEGR-UHFFFAOYSA-N
M.W :	380.91	Pubchem ID :	17208222
Synonyms :	HLCL-61 (hydrochloride);HLCL61;HLCL-61 hydrochloride	Chemical Name :	1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-methoxybenzyl)methanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.03
TPSA :	26.19 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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.94
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.00086 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00103 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.4
Solubility :	0.00000153 mg/ml ; 0.000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

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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