1-((1H-Indol-4-yl)oxy)-3-(tert-butyl(4-methylbenzyl)amino)propan-2-ol

Introduction

CAS No. :	2095432-55-4	MDL No. :	MFCD31657330
Formula :	C23H30N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNRANURXPKRRKP-UHFFFAOYSA-N
M.W :	366.50	Pubchem ID :	129896798
Synonyms :		Chemical Name :	1-((1H-Indol-4-yl)oxy)-3-(tert-butyl(4-methylbenzyl)amino)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.99
TPSA :	48.49 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	4.82
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00767 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00375 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000284 mg/ml ; 0.0000000774 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.17

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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