2-((6-Phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino)ethan-1-ol

Introduction

CAS No. :	425399-05-9	MDL No. :	MFCD01853271
Formula :	C20H22N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXIUMAOXORBRCY-UHFFFAOYSA-N
M.W :	306.40	Pubchem ID :	2882155
Synonyms :		Chemical Name :	2-((6-Phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino)ethan-1-ol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.74
TPSA :	48.05 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 :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0335 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0423 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000343 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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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