151103-09-2|3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

Introduction

CAS No. :	151103-09-2	MDL No. :	MFCD07779381
Formula :	C12H12F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHVVCELVGCPYGI-UHFFFAOYSA-N
M.W :	242.22	Pubchem ID :	18973698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.22
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.205 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.104 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0869 mg/ml ; 0.000359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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