(5-Methyl-1H-indol-3-yl)methanol

Introduction

CAS No. :	215997-77-6	MDL No. :	MFCD06202775
Formula :	C10H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLNSONWCLQMISN-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	9942224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.39
TPSA :	36.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.822 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.05 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0523 mg/ml ; 0.000324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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