(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)oct-7-enoic acid

Introduction

CAS No. :	1251904-51-4	MDL No. :	MFCD03094929
Formula :	C23H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAOCBDJIBBTOBI-NRFANRHFSA-N
M.W :	379.45	Pubchem ID :	90334346
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)oct-7-enoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.73
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00411 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000158 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000113 mg/ml ; 0.000000296 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.02

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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