(trans,trans)-4-Butyl-4'-propyl-1,1'-bicyclohexyl

Introduction

CAS No. :	96624-52-1	MDL No. :	MFCD20260224
Formula :	C19H36	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYGWJCMCLQAINT-UHFFFAOYSA-N
M.W :	264.49	Pubchem ID :	11086663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.22
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	8.92
Log Po/w (WLOGP) :	6.59
Log Po/w (MLOGP) :	6.76
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	6.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.7
Solubility :	0.0000524 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000412 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00214 mg/ml ; 0.00000809 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

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

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