2-(Allyloxy)benzaldehyde

Introduction

CAS No. :	28752-82-1	MDL No. :	MFCD00014130
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	C6H4C(O)H(OCH2CHCH2)	InChI Key :	BXCJDECTRRMSCV-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	101335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.46
TPSA :	26.3 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.591 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.455 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.192 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P362-P321-P332+P313-P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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