5'-Fluoroindirubinoxime

Introduction

CAS No. :	861214-33-7	MDL No. :	MFCD18086923
Formula :	C16H10FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAPHNLUPQPQSKF-UHFFFAOYSA-N
M.W :	295.27	Pubchem ID :	135398503
Synonyms :	5'-FIO;PD 082106;5′-Fluoroindirubinoxime;5’-FIO;compound 13

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.85
TPSA :	73.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0517 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0398 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000578 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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