1,5-Dimethyl-1H-indole-2-carbaldehyde

Introduction

CAS No. :	883526-76-9	MDL No. :	MFCD06800611
Formula :	C11H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCSJJINMAAPHJV-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	23004693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.55
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.329 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.964 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.115 mg/ml ; 0.000665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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

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