1197397-89-9 1,1'-(9-(2-(Isopropylamino)ethyl)-9H-carbazole-3,6-diyl)diethanone hydrochloride

Introduction

CAS No. :	1197397-89-9	MDL No. :	MFCD28160457
Formula :	C21H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXRKBBVMDMKAEB-UHFFFAOYSA-N
M.W :	372.89	Pubchem ID :	44519123
Synonyms :	CBL-C137 hydrochloride;Curaxin-137 hydrochloride;Curaxin 137;CBLC137;CBL0137 (hydrochloride);Curaxin 137 HCl;CBLC137 HCl;CBL0137 hydrochloride	Chemical Name :	1,1'-(9-(2-(Isopropylamino)ethyl)-9H-carbazole-3,6-diyl)diethanone hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.09
TPSA :	51.1 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0111 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00985 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.00013 mg/ml ; 0.000000348 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

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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