(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

Introduction

CAS No. :	359766-58-8	MDL No. :	MFCD01861369
Formula :	C22H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPLVCXKSSXJFDS-LJQANCHMSA-N
M.W :	367.44	Pubchem ID :	46737297
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4-dimethylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.14
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00438 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000299 mg/ml ; 0.000000814 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000301 mg/ml ; 0.000000818 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.97

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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