Fmoc-Asn(Trt)-OH

Introduction

CAS No. :	132388-59-1	MDL No. :	MFCD00077049
Formula :	C38H32N2O5	Boiling Point :	-
Linear Structure Formula :	(C15H11O2)NHCH(CH2CONHC(C6H5)3)COOH	InChI Key :	KJYAFJQCGPUXJY-UMSFTDKQSA-N
M.W :	596.67	Pubchem ID :	640248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.13
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	171.13
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	6.61
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	6.23
Consensus Log Po/w :	5.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.34
Solubility :	0.0000273 mg/ml ; 0.0000000458 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.61
Solubility :	0.00000147 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.23
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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