3-Formyl-1H-indole-5-carbonitrile

Introduction

CAS No. :	17380-18-6	MDL No. :	MFCD01719101
Formula :	C10H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVBCFOQYDFKXJJ-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	28504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.4
TPSA :	56.65 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.3 mg/ml ; 0.00765 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.64 mg/ml ; 0.00961 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.083 mg/ml ; 0.000488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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