(2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[(4-methylphenyl)methylsulfanyl]propanoic acid

Introduction

CAS No. :	136050-67-4	MDL No. :	MFCD00065634
Formula :	C26H25NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQYBTXFHTQYWCZ-DEOSSOPVSA-N
M.W :	447.55	Pubchem ID :	16213187
Synonyms :		Chemical Name :	(2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[(4-methylphenyl)methylsulfanyl]propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.02
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.00101 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.07
Solubility :	0.0000384 mg/ml ; 0.0000000857 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.23
Solubility :	0.00000266 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.51

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

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