1-Isopropyl-4-methylcyclohexa-1,3-diene

Introduction

CAS No. :	99-86-5	MDL No. :	MFCD00001534
Formula :	C10H16	Boiling Point :	-
Linear Structure Formula :	CH3C6H6CH(CH3)2	InChI Key :	YHQGMYUVUMAZJR-UHFFFAOYSA-N
M.W :	136.23	Pubchem ID :	7462
Synonyms :	Terpilene;p-Mentha-1,3-diene	Chemical Name :	1-Isopropyl-4-methylcyclohexa-1,3-diene

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.12
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0689 mg/ml ; 0.000506 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0149 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.806 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P272-P273-P280-P301+P310-P303+P361+P353-P305+P351+P338-P331-P333+P313-P337+P313-P370+P378-P391-P403+P235-P405-P501	UN#:	2319
Hazard Statements:	H226-H302-H304-H317-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

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