3,4-Bis((((9H-fluoren-9-yl)methoxy)carbonyl)amino)benzoic acid

Introduction

CAS No. :	345958-22-7	MDL No. :	MFCD02682246
Formula :	C37H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SULLCIOIUDBVRI-UHFFFAOYSA-N
M.W :	596.63	Pubchem ID :	46737334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.11
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	170.52
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	6.84
Log Po/w (WLOGP) :	7.73
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	5.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.62
Solubility :	0.0000145 mg/ml ; 0.0000000242 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.04
Solubility :	0.000000541 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.91
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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