Fmoc-Gln(Trt)-OH

Introduction

CAS No. :	132327-80-1	MDL No. :	MFCD00077056
Formula :	C39H34N2O5	Boiling Point :	-
Linear Structure Formula :	C15H10O2C4H7N2O3C(C6H5)3CH2	InChI Key :	WDGICUODAOGOMO-DHUJRADRSA-N
M.W :	610.70	Pubchem ID :	10919157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.15
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	175.94
TPSA :	104.73 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	6.97
Log Po/w (WLOGP) :	6.76
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	5.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.58
Solubility :	0.0000162 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.98
Solubility :	0.000000635 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.62
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 :	5.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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