Fmoc-α-Me-Trp(Boc)-OH

Introduction

CAS No. :	1315449-98-9	MDL No. :	MFCD16652328
Formula :	C32H32N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXKJLYRFMUOEPT-YTTGMZPUSA-N
M.W :	540.61	Pubchem ID :	75534973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.2
TPSA :	106.86 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	6.18
Log Po/w (WLOGP) :	6.35
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	5.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.0000967 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.21
Solubility :	0.00000335 mg/ml ; 0.0000000062 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.57
Solubility :	0.00000147 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.94

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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