3-(2-Bromoacetyl)-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one

Introduction

CAS No. :	1378390-29-4	MDL No. :	MFCD30187855
Formula :	C19H15BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEADWTKOYDYIHL-UHFFFAOYSA-N
M.W :	371.22	Pubchem ID :	86688342
Synonyms :		Chemical Name :	3-(2-Bromoacetyl)-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.33
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00728 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0199 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000312 mg/ml ; 0.0000000841 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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