6-Isopropyl-4-oxo-4H-chromene-3-carbonitrile

Introduction

CAS No. :	50743-32-3	MDL No. :	MFCD00191961
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMVAJLIIWCJMJP-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	736017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.78
TPSA :	54.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.136 mg/ml ; 0.000636 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0882 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00634 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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

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