(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-iodophenyl)butanoic acid

Introduction

CAS No. :	270065-72-0	MDL No. :	MFCD01861062
Formula :	C25H22INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTZYQICRFPOZOG-SFHVURJKSA-N
M.W :	527.35	Pubchem ID :	2761656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.18
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	4.62

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.24
Solubility :	0.000303 mg/ml ; 0.000000575 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.57
Solubility :	0.000143 mg/ml ; 0.000000271 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.59
Solubility :	0.00000136 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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