4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde

Introduction

CAS No. :	31906-04-4	MDL No. :	MFCD00019423
Formula :	C13H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORMHZBNNECIKOH-UHFFFAOYSA-N
M.W :	210.31	Pubchem ID :	91604
Synonyms :		Chemical Name :	4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.42
TPSA :	37.3 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.9 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.84 mg/ml ; 0.00877 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.688 mg/ml ; 0.00327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P305+P351+P338-P312-P332+P313-P337+P313	UN#:	N/A
Hazard Statements:	H302-H316-H320	Packing Group:	N/A
GHS Pictogram:

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