4-[[(4-Fluorophenyl)imino]methyl]phenol

Introduction

CAS No. :	3382-63-6	MDL No. :	MFCD00029739
Formula :	C13H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNNJGDYPPLXJFF-UHFFFAOYSA-N
M.W :	215.22	Pubchem ID :	720254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.12
TPSA :	32.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.131 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.269 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00411 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H302-H315-H319-H335-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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