Boc-Trp(For)-OH

Introduction

CAS No. :	47355-10-2	MDL No. :	MFCD00065992
Formula :	C17H20N2O5	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCHCH2C8H5NCHOCO2H	InChI Key :	IHXHBYFWSOYYTR-ZDUSSCGKSA-N
M.W :	332.35	Pubchem ID :	7017963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.69
TPSA :	97.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.201 mg/ml ; 0.000604 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0217 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.232 mg/ml ; 0.000697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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