Fmoc-Dab(Z)-OH

Introduction

CAS No. :	252049-08-4	MDL No. :	MFCD02259487
Formula :	C27H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	474.51	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.97
TPSA :	96.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.206 mg/ml ; 0.000446 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.17 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.00000222 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

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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