3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol

Introduction

CAS No. :	57477-39-1	MDL No. :	MFCD01861184
Formula :	C14H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKNFADCGOAHBPG-UHFFFAOYSA-N
M.W :	230.31	Pubchem ID :	2438
Synonyms :		Chemical Name :	3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.02
TPSA :	39.26 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 :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.218 mg/ml ; 0.000947 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.428 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0583 mg/ml ; 0.000253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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