1H-indole-3-carbonyl cyanide

Introduction

CAS No. :	19194-62-8	MDL No. :	MFCD13183870
Formula :	C10H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWKCWNQLRJKTBZ-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	11355722
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 :	48.24
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.391 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.225 mg/ml ; 0.00132 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 :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P273-P270-P271-P264-P280-P391-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H300-H311+H331-H315-H319-H400	Packing Group:	Ⅱ
GHS Pictogram:

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