H-Phe-OtBu.HCl

Introduction

CAS No. :	15100-75-1	MDL No. :	MFCD00038894
Formula :	C13H20ClNO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2C6H5)COOC(CH3)3·HCl	InChI Key :	FDMCEXDXULPJPG-MERQFXBCSA-N
M.W :	257.76	Pubchem ID :	11459563
Synonyms :	H-Phe-OtBu.HCl	Chemical Name :	H-Phe-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.25
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.171 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0607 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.103 mg/ml ; 0.0004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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