tert-Butyl trans-4-ethynylcyclohexylcarbamate

Introduction

CAS No. :	947141-86-8	MDL No. :	MFCD12963985
Formula :	C13H21NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZTBBJYAWNVCOE-UHFFFAOYSA-N
M.W :	223.31	Pubchem ID :	57538360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.17
TPSA :	38.33 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.588 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.212 mg/ml ; 0.000948 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.66 mg/ml ; 0.00745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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