(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran

Introduction

CAS No. :	401915-53-5	MDL No. :	MFCD03490520
Formula :	C35H42N4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	662.80	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	15
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	180.1
TPSA :	175.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	4.76

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.65
Solubility :	0.000148 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.85
Solubility :	0.000000944 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.61
Solubility :	0.0000000163 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.78

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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