1-Benzyl-1H-indol-5-amine

Introduction

CAS No. :	26807-73-8	MDL No. :	MFCD03070173
Formula :	C15H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYDNPZLYDODKKA-UHFFFAOYSA-N
M.W :	222.29	Pubchem ID :	2794624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.09
TPSA :	30.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	-2.79
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	232.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	2.69
Solubility :	110000.0 mg/ml ; 494.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00208 mg/ml ; 0.00000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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