(Z)-Octadec-9-en-1-amine

Introduction

CAS No. :	112-90-3	MDL No. :	MFCD00066507
Formula :	C18H37N	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)7(CH)2(CH2)7CH2NH2	InChI Key :	QGLWBTPVKHMVHM-KTKRTIGZSA-N
M.W :	267.49	Pubchem ID :	5356789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	15
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.87
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	5.98
Log Po/w (MLOGP) :	4.79
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.625 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.068 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000227 mg/ml ; 0.000000849 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P273-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P363-P391-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H302-H304-H314-H335-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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