2-(4-Isopropylphenyl)-4H-chromen-4-one

Introduction

CAS No. :	92831-11-3	MDL No. :	MFCD00829158
Formula :	C18H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYTOHIUBXSJKQH-UHFFFAOYSA-N
M.W :	264.32	Pubchem ID :	2802462
Synonyms :		Chemical Name :	2-(4-Isopropylphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.5
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00338 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00234 mg/ml ; 0.00000886 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000295 mg/ml ; 0.000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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