Fmoc-HoCys(Trt)-OH

Introduction

CAS No. :	167015-23-8	MDL No. :	MFCD00672322
Formula :	C38H33NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKBGJLDYRSFHBT-DHUJRADRSA-N
M.W :	599.74	Pubchem ID :	12967784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.16
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	175.72
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	8.37
Log Po/w (WLOGP) :	7.99
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	7.56
Consensus Log Po/w :	6.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.48
Solubility :	0.00000199 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.36
Solubility :	0.0000000264 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.74
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.41

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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