Boc-Tryptophanol

Introduction

CAS No. :	82689-19-8	MDL No. :	MFCD00235953
Formula :	C16H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEFQUFUAEKORKL-LBPRGKRZSA-N
M.W :	290.36	Pubchem ID :	7019533
Synonyms :		Chemical Name :	Boc-Tryptophanol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.59
TPSA :	74.35 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.29 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0742 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00895 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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