Methyl 3,5-difluoro-4-formylbenzoate

Introduction

CAS No. :	1415124-73-0	MDL No. :	MFCD28525711
Formula :	C9H6F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZCMSWUXFXYAIJ-UHFFFAOYSA-N
M.W :	200.14	Pubchem ID :	84669207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.02
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.56 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.21 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.207 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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