1-Methyl-1H-indole-2-carbaldehyde

Introduction

CAS No. :	27421-51-8	MDL No. :	MFCD01863665
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	C6H4C2HN(CH3)CHO	InChI Key :	IBNGPIOSWCMJGG-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	267164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.59
TPSA :	22.0 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.518 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	1.81 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.264 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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