Fmoc-D-Trp-OH

Introduction

CAS No. :	86123-11-7	MDL No. :	MFCD00062954
Formula :	C26H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGHMWKZOLAAOTD-XMMPIXPASA-N
M.W :	426.46	Pubchem ID :	978344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	121.52
TPSA :	91.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00403 mg/ml ; 0.00000945 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000802 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.23
Solubility :	0.00000252 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

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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