1-Ethyl-1H-indole-2-carbaldehyde

Introduction

CAS No. :	40913-43-7	MDL No. :	MFCD11877851
Formula :	C11H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSPBMMVLDZQYKH-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	13693148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.39
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.418 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.11 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.111 mg/ml ; 0.00064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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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