Fmoc-Dab(Alloc)-OH

Introduction

CAS No. :	204316-32-5	MDL No. :	MFCD00798634
Formula :	C23H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIVBOSPUFNDYMF-FQEVSTJZSA-N
M.W :	424.45	Pubchem ID :	2756102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.21
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.038 mg/ml ; 0.0000895 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.0014 mg/ml ; 0.00000329 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000635 mg/ml ; 0.0000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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