3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methoxybenzoic acid

Introduction

CAS No. :	256935-69-0	MDL No. :	MFCD02682216
Formula :	C23H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHASRZZYFQOPAC-UHFFFAOYSA-N
M.W :	389.40	Pubchem ID :	10916111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.45
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00562 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000982 mg/ml ; 0.00000252 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000346 mg/ml ; 0.0000000889 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

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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