Fmoc-Ser(tBu)-Thr(Psi(Me,Me)pro)-OH

Introduction

CAS No. :	1266350-99-5	MDL No. :	MFCD18427361
Formula :	C29H36N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVAILEBHPYBEGO-CQLNOVPUSA-N
M.W :	524.61	Pubchem ID :	75535006
Synonyms :		Chemical Name :	Fmoc-Ser(tBu)-Thr(Psi(Me,Me)pro)-OH

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	145.19
TPSA :	114.4 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00487 mg/ml ; 0.00000929 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000576 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000318 mg/ml ; 0.000000607 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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