2-((5-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)oxy)a

Introduction

CAS No. :	212783-75-0	MDL No. :	MFCD07783960
Formula :	C32H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHOBPBDZGGKEOX-UHFFFAOYSA-N
M.W :	505.56	Pubchem ID :	10553577
Synonyms :		Chemical Name :	2-((5-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)oxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	143.65
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	5.55
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	4.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.0000872 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.0000107 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.07
Solubility :	0.0000000431 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.7

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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