(S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

Introduction

CAS No. :	18031-40-8	MDL No. :	MFCD00001543
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUMOYJJNUMEFDD-SNVBAGLBSA-N
M.W :	150.22	Pubchem ID :	2724159
Synonyms :	(S)-(-)-Perillaldehyde;(S)-Perillaldehyde;(–)-Perillaldehyde;(S)-(–)-Perillaldehyde;PA;PAE;Perillal;Perilladehyde;Perillaldehyde	Chemical Name :	(S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.32
TPSA :	17.07 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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.368 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.104 mg/ml ; 0.000696 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.22 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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