6-Cyano-1-tetralone

Introduction

CAS No. :	90401-84-6	MDL No. :	MFCD02179289
Formula :	C11H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FGWRKZJKRYCDOF-UHFFFAOYSA-N
M.W :	171.20	Pubchem ID :	10899132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.01
TPSA :	40.86 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.784 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.04 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0572 mg/ml ; 0.000334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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