(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hept-6-enoic acid

Introduction

CAS No. :	1093645-21-6	MDL No. :	MFCD17215632
Formula :	C22H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRSIYGFZZWFAAI-HXUWFJFHSA-N
M.W :	365.42	Pubchem ID :	66972545
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hept-6-enoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.93
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00885 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000554 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000268 mg/ml ; 0.000000735 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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