3-(2-Bromo-1-hydroxyethyl)-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one

Introduction

CAS No. :	1378391-38-8	MDL No. :	MFCD30536258
Formula :	C19H17BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQKKCRJDFAHNBB-UHFFFAOYSA-N
M.W :	373.24	Pubchem ID :	89590699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.07
TPSA :	46.53 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0162 mg/ml ; 0.0000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0671 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000942 mg/ml ; 0.000000252 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

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

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