30950-27-7 (E)-4-(Prop-1-en-2-yl)cyclohex-1-enecarbaldehyde oxime

Introduction

CAS No. :	30950-27-7	MDL No. :	MFCD00019421
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	165.23	Pubchem ID :	-
Synonyms :	DL-Perillartine;Perilla sugar;AI352127, Perilla sugar, Perillartine;AI3-52127;Peryllartine	Chemical Name :	(E)-4-(Prop-1-en-2-yl)cyclohex-1-enecarbaldehyde oxime

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.54
TPSA :	32.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.224 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0292 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	6.41 mg/ml ; 0.0388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.97

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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