(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-mercaptopropanoic acid

Introduction

CAS No. :	135248-89-4	MDL No. :	MFCD03788178
Formula :	C18H17NO4S	Boiling Point :	-
Linear Structure Formula :	(C15H11O2)NHCH(CH2SH)COOH	InChI Key :	RMTDKXQYAKLQKF-INIZCTEOSA-N
M.W :	343.40	Pubchem ID :	11024349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.1
TPSA :	114.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0604 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-5.05
Solubility :	0.00308 mg/ml ; 0.00000898 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.0034 mg/ml ; 0.00000991 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.77

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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