2186-92-7|P-anisaldehyde dimethyl acetal

Introduction

CAS No. :	2186-92-7	MDL No. :	MFCD00036507
Formula :	C10H14O3	Boiling Point :	No data available
Linear Structure Formula :	CH3OC6H4CH(CH3O)2	InChI Key :	NNHYAHOTXLASEA-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	75140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.68
TPSA :	27.69 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.78 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.47 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.271 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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