4-Nitrophenyl ((benzyloxy)carbonyl)-L-leucinate

Introduction

CAS No. :	1738-87-0	MDL No. :	MFCD00024656
Formula :	C20H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UALXQWNUXKECJD-SFHVURJKSA-N
M.W :	386.40	Pubchem ID :	97647
Synonyms :		Chemical Name :	4-Nitrophenyl ((benzyloxy)carbonyl)-L-leucinate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.57
TPSA :	110.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00879 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.00012 mg/ml ; 0.00000031 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00177 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.49

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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