2,2-Dimethyl-2H-chromene-6-carbonitrile

Introduction

CAS No. :	33143-29-2	MDL No. :	MFCD00084978
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDEQIYMIVRCVAH-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	2779074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.28
TPSA :	33.02 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.113 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0757 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0829 mg/ml ; 0.000448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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