4-(Difluoromethoxy)-3-methoxybenzaldehyde

Introduction

CAS No. :	162401-70-9	MDL No. :	MFCD03412217
Formula :	C9H8F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGPOVKAYCXTCQS-UHFFFAOYSA-N
M.W :	202.15	Pubchem ID :	3161249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.92
TPSA :	35.53 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.62 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.571 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.301 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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