Fmoc-Dab(Mtt)-OH

Introduction

CAS No. :	851392-68-2	MDL No. :	MFCD02094096
Formula :	C39H36N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXKBBKLPMHPIKD-BHVANESWSA-N
M.W :	596.71	Pubchem ID :	46737288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.18
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	175.9
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.88
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	7.15
Log Po/w (MLOGP) :	5.03
Log Po/w (SILICOS-IT) :	7.22
Consensus Log Po/w :	5.93

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.56
Solubility :	0.000165 mg/ml ; 0.000000277 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000648 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.07
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.23

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

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