1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

Introduction

CAS No. :	64169-67-1	MDL No. :	MFCD06200812
Formula :	C15H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXCRMKYHFFMNPT-UHFFFAOYSA-N
M.W :	239.24	Pubchem ID :	9856159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.51
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0896 mg/ml ; 0.000375 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.237 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00108 mg/ml ; 0.0000045 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine