H-Trp(Boc)-OH

Introduction

CAS No. :	2074728-72-4	MDL No. :	MFCD00237294
Formula :	C16H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYWUPCCKOVTCFZ-UHFFFAOYSA-N
M.W :	304.34	Pubchem ID :	14802674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.2
TPSA :	94.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	7.72 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	10.2 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.468 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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