(R)-2-((2,4-Difluorophenyl)amino)-7-(2,3-dihydroxypropoxy)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5

Introduction

CAS No. :	1221485-83-1	MDL No. :	MFCD22572738
Formula :	C24H21F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXMGCTFLLWPVFM-GOSISDBHSA-N
M.W :	425.42	Pubchem ID :	45279963
Synonyms :	CBS3830	Chemical Name :	(R)-2-((2,4-Difluorophenyl)amino)-7-(2,3-dihydroxypropoxy)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.02
TPSA :	78.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00363 mg/ml ; 0.00000853 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00162 mg/ml ; 0.00000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000332 mg/ml ; 0.0000000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

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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