1-Methyl-1H-indole-3-carbaldehyde

Introduction

CAS No. :	19012-03-4	MDL No. :	MFCD00014570
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	C6H4C2HNCHOCH3	InChI Key :	KXYBYRKRRGSZCX-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	87894
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.73
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) :	-2.41
Solubility :	0.625 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.47 mg/ml ; 0.0155 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 :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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